methyl N-[3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl]-N-methylcarbamate;methyl N-[3-[[4-(diethylcarbamoyl)phenyl]-(4-methylpiperazin-1-yl)methyl]phenyl]carbamate

C57H74N8O6 — CID 157230546

IUPACmethyl N-[3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl]-N-methylcarbamate;methyl N-[3-[[4-(diethylcarbamoyl)phenyl]-(4-methylpiperazin-1-yl)methyl]phenyl]carbamate
SMILESCCN(CC)C(=O)c1ccc(C(c2cccc(N(C)C(=O)OC)c2)N2CCN(Cc3ccccc3)CC2)cc1.CCN(CC)C(=O)c1ccc(C(c2cccc(NC(=O)OC)c2)N2CCN(C)CC2)cc1
InChIInChI=1S/C32H40N4O3.C25H34N4O3/c1-5-35(6-2)31(37)27-17-15-26(16-18-27)30(28-13-10-14-29(23-28)33(3)32(38)39-4)36-21-19-34(20-22-36)24-25-11-8-7-9-12-25;1-5-28(6-2)24(30)20-12-10-19(11-13-20)23(29-16-14-27(3)15-17-29)21-8-7-9-22(18-21)26-25(31)32-4/h7-18,23,30H,5-6,19-22,24H2,1-4H3;7-13,18,23H,5-6,14-17H2,1-4H3,(H,26,31)
InChIKeyAUAYEGNMXCQENS-UHFFFAOYSA-N
MW967.27 g/mol
LogP8.96
Rot. Bonds16

About methyl N-[3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl]-N-methylcarbamate;methyl N-[3-[[4-(diethylcarbamoyl)phenyl]-(4-methylpiperazin-1-yl)methyl]phenyl]carbamate

methyl N-[3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl]-N-methylcarbamate;methyl N-[3-[[4-(diethylcarbamoyl)phenyl]-(4-methylpiperazin-1-yl)methyl]phenyl]carbamate (PubChem CID 157230546) has the molecular formula C57H74N8O6 and a molecular weight of 967.27 g/mol. Its IUPAC name is methyl N-[3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl]-N-methylcarbamate;methyl N-[3-[[4-(diethylcarbamoyl)phenyl]-(4-methylpiperazin-1-yl)methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl]-N-methylcarbamate;methyl N-[3-[[4-(diethylcarbamoyl)phenyl]-(4-methylpiperazin-1-yl)methyl]phenyl]carbamate
PubChem CID157230546
Molecular FormulaC57H74N8O6
Molecular Weight967.27 g/mol
Exact Mass966.57
IUPAC Namemethyl N-[3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl]-N-methylcarbamate;methyl N-[3-[[4-(diethylcarbamoyl)phenyl]-(4-methylpiperazin-1-yl)methyl]phenyl]carbamate
SMILESCCN(CC)C(=O)c1ccc(C(c2cccc(N(C)C(=O)OC)c2)N2CCN(Cc3ccccc3)CC2)cc1.CCN(CC)C(=O)c1ccc(C(c2cccc(NC(=O)OC)c2)N2CCN(C)CC2)cc1
InChIInChI=1S/C32H40N4O3.C25H34N4O3/c1-5-35(6-2)31(37)27-17-15-26(16-18-27)30(28-13-10-14-29(23-28)33(3)32(38)39-4)36-21-19-34(20-22-36)24-25-11-8-7-9-12-25;1-5-28(6-2)24(30)20-12-10-19(11-13-20)23(29-16-14-27(3)15-17-29)21-8-7-9-22(18-21)26-25(31)32-4/h7-18,23,30H,5-6,19-22,24H2,1-4H3;7-13,18,23H,5-6,14-17H2,1-4H3,(H,26,31)
InChIKeyAUAYEGNMXCQENS-UHFFFAOYSA-N
XLogP8.96
TPSA121.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.27
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl N-[3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl]-N-methylcarbamate;methyl N-[3-[[4-(diethylcarbamoyl)phenyl]-(4-methylpiperazin-1-yl)methyl]phenyl]carbamate with MolForge

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Related Compounds

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CID 67244845
methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate
CID 58928477
methyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-piperazin-1-ylmethyl]phenyl]carbamate
CID 58928490
methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate
CID 10006938
[3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl] N-methylcarbamate
CID 91059107
[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-methylcarbamic acid
CID 67242524
N,N-diethyl-4-[(S)-[3-[(2-phenylacetyl)amino]phenyl]-piperazin-1-ylmethyl]benzamide
CID 10345250
N,N-diethyl-4-[(R)-[4-(2-methoxyethyl)piperazin-1-yl]-[3-(propylamino)phenyl]methyl]benzamide
CID 10389834
N,N-diethyl-4-[(R)-phenyl-(4-propylpiperazin-1-yl)methyl]benzamide
CID 173193948
ethyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-piperazin-1-ylmethyl]phenyl]carbamate
CID 11669323
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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl]-N-methylcarbamate;methyl N-[3-[[4-(diethylcarbamoyl)phenyl]-(4-methylpiperazin-1-yl)methyl]phenyl]carbamate?
The IUPAC name of methyl N-[3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl]-N-methylcarbamate;methyl N-[3-[[4-(diethylcarbamoyl)phenyl]-(4-methylpiperazin-1-yl)methyl]phenyl]carbamate (CID 157230546) is methyl N-[3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl]-N-methylcarbamate;methyl N-[3-[[4-(diethylcarbamoyl)phenyl]-(4-methylpiperazin-1-yl)methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl]-N-methylcarbamate;methyl N-[3-[[4-(diethylcarbamoyl)phenyl]-(4-methylpiperazin-1-yl)methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl]-N-methylcarbamate;methyl N-[3-[[4-(diethylcarbamoyl)phenyl]-(4-methylpiperazin-1-yl)methyl]phenyl]carbamate is CCN(CC)C(=O)c1ccc(C(c2cccc(N(C)C(=O)OC)c2)N2CCN(Cc3ccccc3)CC2)cc1.CCN(CC)C(=O)c1ccc(C(c2cccc(NC(=O)OC)c2)N2CCN(C)CC2)cc1.
What is the InChIKey of methyl N-[3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl]-N-methylcarbamate;methyl N-[3-[[4-(diethylcarbamoyl)phenyl]-(4-methylpiperazin-1-yl)methyl]phenyl]carbamate?
The InChIKey is AUAYEGNMXCQENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O3.C25H34N4O3/c1-5-35(6-2)31(37)27-17-15-26(16-18-27)30(28-13-10-14-29(23-28)33(3)32(38)39-4)36-21-19-34(20-22-36)24-25-11-8-7-9-12-25;1-5-28(6-2)24(30)20-12-10-19(11-13-20)23(29-16-14-27(3)15-17-29)21-8-7-9-22(18-21)26-25(31)32-4/h7-18,23,30H,5-6,19-22,24H2,1-4H3;7-13,18,23H,5-6,14-17H2,1-4H3,(H,26,31).
What are the key properties of methyl N-[3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl]-N-methylcarbamate;methyl N-[3-[[4-(diethylcarbamoyl)phenyl]-(4-methylpiperazin-1-yl)methyl]phenyl]carbamate?
methyl N-[3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl]-N-methylcarbamate;methyl N-[3-[[4-(diethylcarbamoyl)phenyl]-(4-methylpiperazin-1-yl)methyl]phenyl]carbamate has a molecular weight of 967.27 g/mol, XLogP of 8.96, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl]-N-methylcarbamate;methyl N-[3-[[4-(diethylcarbamoyl)phenyl]-(4-methylpiperazin-1-yl)methyl]phenyl]carbamate is sourced from PubChem (CID 157230546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).