2-[butyl(methyl)amino]-1-[4-[butyl(methyl)amino]phenyl]-2-methylpropan-1-one;2-(1,4-diazepan-1-yl)-1-[4-(1,4-diazepan-1-yl)phenyl]-2-methylpropan-1-one;2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)butan-1-one;2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one;(1-piperazin-1-ylcyclohexyl)-(4-piperazin-1-ylphenyl)methanone

C100H158N18O5 — CID 160818199

IUPAC2-[butyl(methyl)amino]-1-[4-[butyl(methyl)amino]phenyl]-2-methylpropan-1-one;2-(1,4-diazepan-1-yl)-1-[4-(1,4-diazepan-1-yl)phenyl]-2-methylpropan-1-one;2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)butan-1-one;2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one;(1-piperazin-1-ylcyclohexyl)-(4-piperazin-1-ylphenyl)methanone
SMILESC=CCC(C)(C(=O)c1ccc(N2CCNCC2)cc1)N1CCNCC1.CC(C)(C(=O)c1ccc(N2CCCNCC2)cc1)N1CCCNCC1.CCC(C)(C(=O)c1ccc(N2CCNCC2)cc1)N1CCNCC1.CCCCN(C)c1ccc(C(=O)C(C)(C)N(C)CCCC)cc1.O=C(c1ccc(N2CCNCC2)cc1)C1(N2CCNCC2)CCCCC1
InChIInChI=1S/C21H32N4O.C20H32N4O.C20H30N4O.C20H34N2O.C19H30N4O/c26-20(18-4-6-19(7-5-18)24-14-10-22-11-15-24)21(8-2-1-3-9-21)25-16-12-23-13-17-25;1-20(2,24-14-4-10-22-12-16-24)19(25)17-5-7-18(8-6-17)23-13-3-9-21-11-15-23;1-3-8-20(2,24-15-11-22-12-16-24)19(25)17-4-6-18(7-5-17)23-13-9-21-10-14-23;1-7-9-15-21(5)18-13-11-17(12-14-18)19(23)20(3,4)22(6)16-10-8-2;1-3-19(2,23-14-10-21-11-15-23)18(24)16-4-6-17(7-5-16)22-12-8-20-9-13-22/h4-7,22-23H,1-3,8-17H2;5-8,21-22H,3-4,9-16H2,1-2H3;3-7,21-22H,1,8-16H2,2H3;11-14H,7-10,15-16H2,1-6H3;4-7,20-21H,3,8-15H2,1-2H3
InChIKeySFENHUTURDIYLD-UHFFFAOYSA-N
MW1692.48 g/mol
LogP11.12
Rot. Bonds29

About 2-[butyl(methyl)amino]-1-[4-[butyl(methyl)amino]phenyl]-2-methylpropan-1-one;2-(1,4-diazepan-1-yl)-1-[4-(1,4-diazepan-1-yl)phenyl]-2-methylpropan-1-one;2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)butan-1-one;2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one;(1-piperazin-1-ylcyclohexyl)-(4-piperazin-1-ylphenyl)methanone

2-[butyl(methyl)amino]-1-[4-[butyl(methyl)amino]phenyl]-2-methylpropan-1-one;2-(1,4-diazepan-1-yl)-1-[4-(1,4-diazepan-1-yl)phenyl]-2-methylpropan-1-one;2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)butan-1-one;2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one;(1-piperazin-1-ylcyclohexyl)-(4-piperazin-1-ylphenyl)methanone (PubChem CID 160818199) has the molecular formula C100H158N18O5 and a molecular weight of 1692.48 g/mol. Its IUPAC name is 2-[butyl(methyl)amino]-1-[4-[butyl(methyl)amino]phenyl]-2-methylpropan-1-one;2-(1,4-diazepan-1-yl)-1-[4-(1,4-diazepan-1-yl)phenyl]-2-methylpropan-1-one;2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)butan-1-one;2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one;(1-piperazin-1-ylcyclohexyl)-(4-piperazin-1-ylphenyl)methanone.

Molecular Properties

Compound Name2-[butyl(methyl)amino]-1-[4-[butyl(methyl)amino]phenyl]-2-methylpropan-1-one;2-(1,4-diazepan-1-yl)-1-[4-(1,4-diazepan-1-yl)phenyl]-2-methylpropan-1-one;2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)butan-1-one;2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one;(1-piperazin-1-ylcyclohexyl)-(4-piperazin-1-ylphenyl)methanone
PubChem CID160818199
Molecular FormulaC100H158N18O5
Molecular Weight1692.48 g/mol
Exact Mass1691.27
IUPAC Name2-[butyl(methyl)amino]-1-[4-[butyl(methyl)amino]phenyl]-2-methylpropan-1-one;2-(1,4-diazepan-1-yl)-1-[4-(1,4-diazepan-1-yl)phenyl]-2-methylpropan-1-one;2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)butan-1-one;2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one;(1-piperazin-1-ylcyclohexyl)-(4-piperazin-1-ylphenyl)methanone
SMILESC=CCC(C)(C(=O)c1ccc(N2CCNCC2)cc1)N1CCNCC1.CC(C)(C(=O)c1ccc(N2CCCNCC2)cc1)N1CCCNCC1.CCC(C)(C(=O)c1ccc(N2CCNCC2)cc1)N1CCNCC1.CCCCN(C)c1ccc(C(=O)C(C)(C)N(C)CCCC)cc1.O=C(c1ccc(N2CCNCC2)cc1)C1(N2CCNCC2)CCCCC1
InChIInChI=1S/C21H32N4O.C20H32N4O.C20H30N4O.C20H34N2O.C19H30N4O/c26-20(18-4-6-19(7-5-18)24-14-10-22-11-15-24)21(8-2-1-3-9-21)25-16-12-23-13-17-25;1-20(2,24-14-4-10-22-12-16-24)19(25)17-5-7-18(8-6-17)23-13-3-9-21-11-15-23;1-3-8-20(2,24-15-11-22-12-16-24)19(25)17-4-6-18(7-5-17)23-13-9-21-10-14-23;1-7-9-15-21(5)18-13-11-17(12-14-18)19(23)20(3,4)22(6)16-10-8-2;1-3-19(2,23-14-10-21-11-15-23)18(24)16-4-6-17(7-5-16)22-12-8-20-9-13-22/h4-7,22-23H,1-3,8-17H2;5-8,21-22H,3-4,9-16H2,1-2H3;3-7,21-22H,1,8-16H2,2H3;11-14H,7-10,15-16H2,1-6H3;4-7,20-21H,3,8-15H2,1-2H3
InChIKeySFENHUTURDIYLD-UHFFFAOYSA-N
XLogP11.12
TPSA213.99 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds29
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001692.48
LogP ≤ 511.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[butyl(methyl)amino]-1-[4-[butyl(methyl)amino]phenyl]-2-methylpropan-1-one;2-(1,4-diazepan-1-yl)-1-[4-(1,4-diazepan-1-yl)phenyl]-2-methylpropan-1-one;2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)butan-1-one;2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one;(1-piperazin-1-ylcyclohexyl)-(4-piperazin-1-ylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[butyl(methyl)amino]-1-[4-[butyl(methyl)amino]phenyl]-2-methylpropan-1-one;2-(1,4-diazepan-1-yl)-1-[4-(1,4-diazepan-1-yl)phenyl]-2-methylpropan-1-one;2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)butan-1-one;2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one;(1-piperazin-1-ylcyclohexyl)-(4-piperazin-1-ylphenyl)methanone?
The IUPAC name of 2-[butyl(methyl)amino]-1-[4-[butyl(methyl)amino]phenyl]-2-methylpropan-1-one;2-(1,4-diazepan-1-yl)-1-[4-(1,4-diazepan-1-yl)phenyl]-2-methylpropan-1-one;2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)butan-1-one;2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one;(1-piperazin-1-ylcyclohexyl)-(4-piperazin-1-ylphenyl)methanone (CID 160818199) is 2-[butyl(methyl)amino]-1-[4-[butyl(methyl)amino]phenyl]-2-methylpropan-1-one;2-(1,4-diazepan-1-yl)-1-[4-(1,4-diazepan-1-yl)phenyl]-2-methylpropan-1-one;2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)butan-1-one;2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one;(1-piperazin-1-ylcyclohexyl)-(4-piperazin-1-ylphenyl)methanone.
What is the SMILES notation for 2-[butyl(methyl)amino]-1-[4-[butyl(methyl)amino]phenyl]-2-methylpropan-1-one;2-(1,4-diazepan-1-yl)-1-[4-(1,4-diazepan-1-yl)phenyl]-2-methylpropan-1-one;2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)butan-1-one;2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one;(1-piperazin-1-ylcyclohexyl)-(4-piperazin-1-ylphenyl)methanone?
The canonical SMILES for 2-[butyl(methyl)amino]-1-[4-[butyl(methyl)amino]phenyl]-2-methylpropan-1-one;2-(1,4-diazepan-1-yl)-1-[4-(1,4-diazepan-1-yl)phenyl]-2-methylpropan-1-one;2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)butan-1-one;2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one;(1-piperazin-1-ylcyclohexyl)-(4-piperazin-1-ylphenyl)methanone is C=CCC(C)(C(=O)c1ccc(N2CCNCC2)cc1)N1CCNCC1.CC(C)(C(=O)c1ccc(N2CCCNCC2)cc1)N1CCCNCC1.CCC(C)(C(=O)c1ccc(N2CCNCC2)cc1)N1CCNCC1.CCCCN(C)c1ccc(C(=O)C(C)(C)N(C)CCCC)cc1.O=C(c1ccc(N2CCNCC2)cc1)C1(N2CCNCC2)CCCCC1.
What is the InChIKey of 2-[butyl(methyl)amino]-1-[4-[butyl(methyl)amino]phenyl]-2-methylpropan-1-one;2-(1,4-diazepan-1-yl)-1-[4-(1,4-diazepan-1-yl)phenyl]-2-methylpropan-1-one;2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)butan-1-one;2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one;(1-piperazin-1-ylcyclohexyl)-(4-piperazin-1-ylphenyl)methanone?
The InChIKey is SFENHUTURDIYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O.C20H32N4O.C20H30N4O.C20H34N2O.C19H30N4O/c26-20(18-4-6-19(7-5-18)24-14-10-22-11-15-24)21(8-2-1-3-9-21)25-16-12-23-13-17-25;1-20(2,24-14-4-10-22-12-16-24)19(25)17-5-7-18(8-6-17)23-13-3-9-21-11-15-23;1-3-8-20(2,24-15-11-22-12-16-24)19(25)17-4-6-18(7-5-17)23-13-9-21-10-14-23;1-7-9-15-21(5)18-13-11-17(12-14-18)19(23)20(3,4)22(6)16-10-8-2;1-3-19(2,23-14-10-21-11-15-23)18(24)16-4-6-17(7-5-16)22-12-8-20-9-13-22/h4-7,22-23H,1-3,8-17H2;5-8,21-22H,3-4,9-16H2,1-2H3;3-7,21-22H,1,8-16H2,2H3;11-14H,7-10,15-16H2,1-6H3;4-7,20-21H,3,8-15H2,1-2H3.
What are the key properties of 2-[butyl(methyl)amino]-1-[4-[butyl(methyl)amino]phenyl]-2-methylpropan-1-one;2-(1,4-diazepan-1-yl)-1-[4-(1,4-diazepan-1-yl)phenyl]-2-methylpropan-1-one;2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)butan-1-one;2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one;(1-piperazin-1-ylcyclohexyl)-(4-piperazin-1-ylphenyl)methanone?
2-[butyl(methyl)amino]-1-[4-[butyl(methyl)amino]phenyl]-2-methylpropan-1-one;2-(1,4-diazepan-1-yl)-1-[4-(1,4-diazepan-1-yl)phenyl]-2-methylpropan-1-one;2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)butan-1-one;2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one;(1-piperazin-1-ylcyclohexyl)-(4-piperazin-1-ylphenyl)methanone has a molecular weight of 1692.48 g/mol, XLogP of 11.12, 29 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(methyl)amino]-1-[4-[butyl(methyl)amino]phenyl]-2-methylpropan-1-one;2-(1,4-diazepan-1-yl)-1-[4-(1,4-diazepan-1-yl)phenyl]-2-methylpropan-1-one;2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)butan-1-one;2-methyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one;(1-piperazin-1-ylcyclohexyl)-(4-piperazin-1-ylphenyl)methanone is sourced from PubChem (CID 160818199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).