[3-(4-cyanophenyl)-4-methylphenyl] N-[4-(4-benzylpiperazin-1-yl)phenyl]carbamate

C32H30N4O2 — CID 118289925

IUPAC[3-(4-cyanophenyl)-4-methylphenyl] N-[4-(4-benzylpiperazin-1-yl)phenyl]carbamate
SMILESCc1ccc(OC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1-c1ccc(C#N)cc1
InChIInChI=1S/C32H30N4O2/c1-24-7-16-30(21-31(24)27-10-8-25(22-33)9-11-27)38-32(37)34-28-12-14-29(15-13-28)36-19-17-35(18-20-36)23-26-5-3-2-4-6-26/h2-16,21H,17-20,23H2,1H3,(H,34,37)
InChIKeyZHIGOSQWUYAQFR-UHFFFAOYSA-N
MW502.62 g/mol
LogP6.47
Rot. Bonds6

About [3-(4-cyanophenyl)-4-methylphenyl] N-[4-(4-benzylpiperazin-1-yl)phenyl]carbamate

[3-(4-cyanophenyl)-4-methylphenyl] N-[4-(4-benzylpiperazin-1-yl)phenyl]carbamate (PubChem CID 118289925) has the molecular formula C32H30N4O2 and a molecular weight of 502.62 g/mol. Its IUPAC name is [3-(4-cyanophenyl)-4-methylphenyl] N-[4-(4-benzylpiperazin-1-yl)phenyl]carbamate.

Molecular Properties

Compound Name[3-(4-cyanophenyl)-4-methylphenyl] N-[4-(4-benzylpiperazin-1-yl)phenyl]carbamate
PubChem CID118289925
Molecular FormulaC32H30N4O2
Molecular Weight502.62 g/mol
Exact Mass502.24
IUPAC Name[3-(4-cyanophenyl)-4-methylphenyl] N-[4-(4-benzylpiperazin-1-yl)phenyl]carbamate
SMILESCc1ccc(OC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1-c1ccc(C#N)cc1
InChIInChI=1S/C32H30N4O2/c1-24-7-16-30(21-31(24)27-10-8-25(22-33)9-11-27)38-32(37)34-28-12-14-29(15-13-28)36-19-17-35(18-20-36)23-26-5-3-2-4-6-26/h2-16,21H,17-20,23H2,1H3,(H,34,37)
InChIKeyZHIGOSQWUYAQFR-UHFFFAOYSA-N
XLogP6.47
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[3-(4-cyanophenyl)-4-methylphenyl] N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]carbamate
CID 118289966
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 4-cyanobenzoate
CID 46638259
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,5-dimethoxybenzamide
CID 1394950
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 1289050
3-(4-cyanophenyl)-N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide
CID 24775002
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-methyl-3-phenylbenzamide
CID 141188313
4-(5-cyano-2-methylphenyl)-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide
CID 59822390
[4-[4-[4-(phenoxycarbonylamino)phenyl]piperazin-1-yl]phenyl] acetate
CID 68857508
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4-dimethoxybenzamide
CID 17336206
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-ethoxyphenyl)sulfanylacetamide
CID 30499440
N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 42315767
2-[[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 26579098

Frequently Asked Questions

What is the IUPAC name of [3-(4-cyanophenyl)-4-methylphenyl] N-[4-(4-benzylpiperazin-1-yl)phenyl]carbamate?
The IUPAC name of [3-(4-cyanophenyl)-4-methylphenyl] N-[4-(4-benzylpiperazin-1-yl)phenyl]carbamate (CID 118289925) is [3-(4-cyanophenyl)-4-methylphenyl] N-[4-(4-benzylpiperazin-1-yl)phenyl]carbamate.
What is the SMILES notation for [3-(4-cyanophenyl)-4-methylphenyl] N-[4-(4-benzylpiperazin-1-yl)phenyl]carbamate?
The canonical SMILES for [3-(4-cyanophenyl)-4-methylphenyl] N-[4-(4-benzylpiperazin-1-yl)phenyl]carbamate is Cc1ccc(OC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1-c1ccc(C#N)cc1.
What is the InChIKey of [3-(4-cyanophenyl)-4-methylphenyl] N-[4-(4-benzylpiperazin-1-yl)phenyl]carbamate?
The InChIKey is ZHIGOSQWUYAQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O2/c1-24-7-16-30(21-31(24)27-10-8-25(22-33)9-11-27)38-32(37)34-28-12-14-29(15-13-28)36-19-17-35(18-20-36)23-26-5-3-2-4-6-26/h2-16,21H,17-20,23H2,1H3,(H,34,37).
What are the key properties of [3-(4-cyanophenyl)-4-methylphenyl] N-[4-(4-benzylpiperazin-1-yl)phenyl]carbamate?
[3-(4-cyanophenyl)-4-methylphenyl] N-[4-(4-benzylpiperazin-1-yl)phenyl]carbamate has a molecular weight of 502.62 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-cyanophenyl)-4-methylphenyl] N-[4-(4-benzylpiperazin-1-yl)phenyl]carbamate is sourced from PubChem (CID 118289925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).