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

C31H38N4O3 — CID 91059107

IUPAC[3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl] N-methylcarbamate
SMILESCCN(CC)C(=O)c1ccc(C(c2cccc(OC(=O)NC)c2)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C31H38N4O3/c1-4-34(5-2)30(36)26-16-14-25(15-17-26)29(27-12-9-13-28(22-27)38-31(37)32-3)35-20-18-33(19-21-35)23-24-10-7-6-8-11-24/h6-17,22,29H,4-5,18-21,23H2,1-3H3,(H,32,37)
InChIKeyFMTAYKYTGJMCGG-UHFFFAOYSA-N
MW514.67 g/mol
LogP4.79
Rot. Bonds9

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

[3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl] N-methylcarbamate (PubChem CID 91059107) has the molecular formula C31H38N4O3 and a molecular weight of 514.67 g/mol. Its IUPAC name is [3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl] N-methylcarbamate
PubChem CID91059107
Molecular FormulaC31H38N4O3
Molecular Weight514.67 g/mol
Exact Mass514.29
IUPAC Name[3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl] N-methylcarbamate
SMILESCCN(CC)C(=O)c1ccc(C(c2cccc(OC(=O)NC)c2)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C31H38N4O3/c1-4-34(5-2)30(36)26-16-14-25(15-17-26)29(27-12-9-13-28(22-27)38-31(37)32-3)35-20-18-33(19-21-35)23-24-10-7-6-8-11-24/h6-17,22,29H,4-5,18-21,23H2,1-3H3,(H,32,37)
InChIKeyFMTAYKYTGJMCGG-UHFFFAOYSA-N
XLogP4.79
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[[4-(diethylcarbamoyl)phenyl]-(4-ethylpiperazin-1-yl)methyl]phenyl] N-ethylcarbamate
CID 91007459
N,N-diethyl-4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(3-methylphenyl)methyl]benzamide
CID 67967833
N,N-diethyl-4-[(R)-phenyl-(4-propylpiperazin-1-yl)methyl]benzamide
CID 173193948
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
4-[(4-acetylpiperazin-1-yl)-phenylmethyl]-N,N-diethylbenzamide
CID 10691980
4-[(4-benzylpiperazin-1-yl)-quinolin-8-ylmethyl]-N,N-diethylbenzamide;dihydrochloride
CID 22677861
4-[(S)-[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide
CID 10720177
methyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-(4-propylpiperazin-1-yl)methyl]phenyl]carbamate
CID 11712442
methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate
CID 58928477
methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate
CID 10006938
4-[(R)-(3-aminophenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide
CID 10319981
4-[[4-(diethylcarbamoyl)phenyl]-[3-(methoxycarbonylamino)phenyl]methyl]piperazine-1-carboxylic acid
CID 67244845

Frequently Asked Questions

What is the IUPAC name of [3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl] N-methylcarbamate?
The IUPAC name of [3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl] N-methylcarbamate (CID 91059107) is [3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl] N-methylcarbamate.
What is the SMILES notation for [3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl] N-methylcarbamate?
The canonical SMILES for [3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl] N-methylcarbamate is CCN(CC)C(=O)c1ccc(C(c2cccc(OC(=O)NC)c2)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of [3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl] N-methylcarbamate?
The InChIKey is FMTAYKYTGJMCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O3/c1-4-34(5-2)30(36)26-16-14-25(15-17-26)29(27-12-9-13-28(22-27)38-31(37)32-3)35-20-18-33(19-21-35)23-24-10-7-6-8-11-24/h6-17,22,29H,4-5,18-21,23H2,1-3H3,(H,32,37).
What are the key properties of [3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl] N-methylcarbamate?
[3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl] N-methylcarbamate has a molecular weight of 514.67 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl] N-methylcarbamate is sourced from PubChem (CID 91059107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).