ethane;1-(4-ethylpiperazin-1-yl)butan-1-one;3-methyl-6-propan-2-ylnonane;3-methyl-1-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]butan-2-one

C44H90N4O2 — CID 178000036

IUPACethane;1-(4-ethylpiperazin-1-yl)butan-1-one;3-methyl-6-propan-2-ylnonane;3-methyl-1-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]butan-2-one
SMILESCC.CC(C)C(=O)CN1CCC(CN2CCC(C(C)C)CC2)CC1.CCCC(=O)N1CCN(CC)CC1.CCCC(CCC(C)CC)C(C)C
InChIInChI=1S/C19H36N2O.C13H28.C10H20N2O.C2H6/c1-15(2)18-7-11-20(12-8-18)13-17-5-9-21(10-6-17)14-19(22)16(3)4;1-6-8-13(11(3)4)10-9-12(5)7-2;1-3-5-10(13)12-8-6-11(4-2)7-9-12;1-2/h15-18H,5-14H2,1-4H3;11-13H,6-10H2,1-5H3;3-9H2,1-2H3;1-2H3
InChIKeyJOQBVCMJMRZKQP-UHFFFAOYSA-N
MW707.23 g/mol
LogP10.15
Rot. Bonds16

About ethane;1-(4-ethylpiperazin-1-yl)butan-1-one;3-methyl-6-propan-2-ylnonane;3-methyl-1-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]butan-2-one

ethane;1-(4-ethylpiperazin-1-yl)butan-1-one;3-methyl-6-propan-2-ylnonane;3-methyl-1-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]butan-2-one (PubChem CID 178000036) has the molecular formula C44H90N4O2 and a molecular weight of 707.23 g/mol. Its IUPAC name is ethane;1-(4-ethylpiperazin-1-yl)butan-1-one;3-methyl-6-propan-2-ylnonane;3-methyl-1-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]butan-2-one.

Molecular Properties

Compound Nameethane;1-(4-ethylpiperazin-1-yl)butan-1-one;3-methyl-6-propan-2-ylnonane;3-methyl-1-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]butan-2-one
PubChem CID178000036
Molecular FormulaC44H90N4O2
Molecular Weight707.23 g/mol
Exact Mass706.71
IUPAC Nameethane;1-(4-ethylpiperazin-1-yl)butan-1-one;3-methyl-6-propan-2-ylnonane;3-methyl-1-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]butan-2-one
SMILESCC.CC(C)C(=O)CN1CCC(CN2CCC(C(C)C)CC2)CC1.CCCC(=O)N1CCN(CC)CC1.CCCC(CCC(C)CC)C(C)C
InChIInChI=1S/C19H36N2O.C13H28.C10H20N2O.C2H6/c1-15(2)18-7-11-20(12-8-18)13-17-5-9-21(10-6-17)14-19(22)16(3)4;1-6-8-13(11(3)4)10-9-12(5)7-2;1-3-5-10(13)12-8-6-11(4-2)7-9-12;1-2/h15-18H,5-14H2,1-4H3;11-13H,6-10H2,1-5H3;3-9H2,1-2H3;1-2H3
InChIKeyJOQBVCMJMRZKQP-UHFFFAOYSA-N
XLogP10.15
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.23
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethane;1-(4-ethylpiperazin-1-yl)butan-1-one;3-methyl-6-propan-2-ylnonane;3-methyl-1-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]butan-2-one with MolForge

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Launch Full Analysis

Related Compounds

2-[4-(3,5-Dimethylpiperidine-1-carbonyl)piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 46384982
1-[4-[3-[1-[3-(4-Methylpiperazin-1-yl)propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one
CID 90442248
1-[Di(nonyl)amino]-3-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-4-yl]propan-2-one
CID 145760153
Ethane;2-(4-methylpiperazin-1-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]ethanone
CID 156836987
4-[Methyl-[2-[methyl(3-oxobutyl)amino]ethyl]amino]butan-2-one;4-[4-(3-oxobutyl)piperazin-1-yl]butan-2-one;4-[4-[3-[1-(3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]butan-2-one
CID 158503915
1-Cyclopropyl-2-[4-(2,2-dimethylpropyl)piperazin-1-yl]ethanone;1-(2,2-dimethylpropyl)-4-octylpiperazine;2-[4-(2,2-dimethylpropyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 158977921
1-(4-Ethylpiperazin-1-yl)butan-1-one;1-(4-ethylpiperazin-1-yl)propan-1-one;1-(1-ethylpiperidin-4-yl)pentan-1-one;1-ethyl-4-propylpiperazine
CID 162095432
3-Methyl-1-[2-[2-(1-methylpiperidin-4-yl)ethyl]piperidin-1-yl]butane-1,2-dione
CID 167680940
1-[1-[2-(4-Ethylpiperazin-1-yl)acetyl]piperidin-4-yl]butan-1-one
CID 168882412
2-[Di(nonyl)amino]-1-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-4-yl]ethanone
CID 172158489
1-[4-[2-(1-Acetylpiperidin-4-yl)ethyl]piperidin-1-yl]-3-methylbutan-2-one
CID 172604645
3-Methyl-1-[3-(2-methylpropanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]butan-2-one;2-methyl-1-[4-(2-piperidin-1-id-4-ylethyl)piperidin-1-yl]propan-1-one;vanadium
CID 172604778

Frequently Asked Questions

What is the IUPAC name of ethane;1-(4-ethylpiperazin-1-yl)butan-1-one;3-methyl-6-propan-2-ylnonane;3-methyl-1-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]butan-2-one?
The IUPAC name of ethane;1-(4-ethylpiperazin-1-yl)butan-1-one;3-methyl-6-propan-2-ylnonane;3-methyl-1-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]butan-2-one (CID 178000036) is ethane;1-(4-ethylpiperazin-1-yl)butan-1-one;3-methyl-6-propan-2-ylnonane;3-methyl-1-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]butan-2-one.
What is the SMILES notation for ethane;1-(4-ethylpiperazin-1-yl)butan-1-one;3-methyl-6-propan-2-ylnonane;3-methyl-1-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]butan-2-one?
The canonical SMILES for ethane;1-(4-ethylpiperazin-1-yl)butan-1-one;3-methyl-6-propan-2-ylnonane;3-methyl-1-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]butan-2-one is CC.CC(C)C(=O)CN1CCC(CN2CCC(C(C)C)CC2)CC1.CCCC(=O)N1CCN(CC)CC1.CCCC(CCC(C)CC)C(C)C.
What is the InChIKey of ethane;1-(4-ethylpiperazin-1-yl)butan-1-one;3-methyl-6-propan-2-ylnonane;3-methyl-1-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]butan-2-one?
The InChIKey is JOQBVCMJMRZKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2O.C13H28.C10H20N2O.C2H6/c1-15(2)18-7-11-20(12-8-18)13-17-5-9-21(10-6-17)14-19(22)16(3)4;1-6-8-13(11(3)4)10-9-12(5)7-2;1-3-5-10(13)12-8-6-11(4-2)7-9-12;1-2/h15-18H,5-14H2,1-4H3;11-13H,6-10H2,1-5H3;3-9H2,1-2H3;1-2H3.
What are the key properties of ethane;1-(4-ethylpiperazin-1-yl)butan-1-one;3-methyl-6-propan-2-ylnonane;3-methyl-1-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]butan-2-one?
ethane;1-(4-ethylpiperazin-1-yl)butan-1-one;3-methyl-6-propan-2-ylnonane;3-methyl-1-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]butan-2-one has a molecular weight of 707.23 g/mol, XLogP of 10.15, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-ethylpiperazin-1-yl)butan-1-one;3-methyl-6-propan-2-ylnonane;3-methyl-1-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]butan-2-one is sourced from PubChem (CID 178000036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).