[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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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).