3-pyridin-4-ylpropyl N-[(4-chlorophenyl)-phenylmethyl]carbamate

C22H21ClN2O2 — CID 6734135

IUPAC3-pyridin-4-ylpropyl N-[(4-chlorophenyl)-phenylmethyl]carbamate
SMILESO=C(NC(c1ccccc1)c1ccc(Cl)cc1)OCCCc1ccncc1
InChIInChI=1S/C22H21ClN2O2/c23-20-10-8-19(9-11-20)21(18-6-2-1-3-7-18)25-22(26)27-16-4-5-17-12-14-24-15-13-17/h1-3,6-15,21H,4-5,16H2,(H,25,26)
InChIKeyRCTIBPZQLDCTNY-UHFFFAOYSA-N
MW380.88 g/mol
LogP5.18
Rot. Bonds7

About 3-pyridin-4-ylpropyl N-[(4-chlorophenyl)-phenylmethyl]carbamate

3-pyridin-4-ylpropyl N-[(4-chlorophenyl)-phenylmethyl]carbamate (PubChem CID 6734135) has the molecular formula C22H21ClN2O2 and a molecular weight of 380.88 g/mol. Its IUPAC name is 3-pyridin-4-ylpropyl N-[(4-chlorophenyl)-phenylmethyl]carbamate.

Molecular Properties

Compound Name3-pyridin-4-ylpropyl N-[(4-chlorophenyl)-phenylmethyl]carbamate
PubChem CID6734135
Molecular FormulaC22H21ClN2O2
Molecular Weight380.88 g/mol
Exact Mass380.13
IUPAC Name3-pyridin-4-ylpropyl N-[(4-chlorophenyl)-phenylmethyl]carbamate
SMILESO=C(NC(c1ccccc1)c1ccc(Cl)cc1)OCCCc1ccncc1
InChIInChI=1S/C22H21ClN2O2/c23-20-10-8-19(9-11-20)21(18-6-2-1-3-7-18)25-22(26)27-16-4-5-17-12-14-24-15-13-17/h1-3,6-15,21H,4-5,16H2,(H,25,26)
InChIKeyRCTIBPZQLDCTNY-UHFFFAOYSA-N
XLogP5.18
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.88
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-pyridin-4-ylpropyl N-[(4-chlorophenyl)-phenylmethyl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-ylpropyl N-[(4-chlorophenyl)-phenylmethyl]carbamate?
The IUPAC name of 3-pyridin-4-ylpropyl N-[(4-chlorophenyl)-phenylmethyl]carbamate (CID 6734135) is 3-pyridin-4-ylpropyl N-[(4-chlorophenyl)-phenylmethyl]carbamate.
What is the SMILES notation for 3-pyridin-4-ylpropyl N-[(4-chlorophenyl)-phenylmethyl]carbamate?
The canonical SMILES for 3-pyridin-4-ylpropyl N-[(4-chlorophenyl)-phenylmethyl]carbamate is O=C(NC(c1ccccc1)c1ccc(Cl)cc1)OCCCc1ccncc1.
What is the InChIKey of 3-pyridin-4-ylpropyl N-[(4-chlorophenyl)-phenylmethyl]carbamate?
The InChIKey is RCTIBPZQLDCTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O2/c23-20-10-8-19(9-11-20)21(18-6-2-1-3-7-18)25-22(26)27-16-4-5-17-12-14-24-15-13-17/h1-3,6-15,21H,4-5,16H2,(H,25,26).
What are the key properties of 3-pyridin-4-ylpropyl N-[(4-chlorophenyl)-phenylmethyl]carbamate?
3-pyridin-4-ylpropyl N-[(4-chlorophenyl)-phenylmethyl]carbamate has a molecular weight of 380.88 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-ylpropyl N-[(4-chlorophenyl)-phenylmethyl]carbamate is sourced from PubChem (CID 6734135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).