benzyl N-[4-(4-propylphenyl)but-3-enyl]carbamate

C21H25NO2 — CID 170493851

IUPACbenzyl N-[4-(4-propylphenyl)but-3-enyl]carbamate
SMILESCCCc1ccc(C=CCCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H25NO2/c1-2-8-18-12-14-19(15-13-18)9-6-7-16-22-21(23)24-17-20-10-4-3-5-11-20/h3-6,9-15H,2,7-8,16-17H2,1H3,(H,22,23)
InChIKeyWCFIZASGSOTYOQ-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.97
Rot. Bonds8

About benzyl N-[4-(4-propylphenyl)but-3-enyl]carbamate

benzyl N-[4-(4-propylphenyl)but-3-enyl]carbamate (PubChem CID 170493851) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is benzyl N-[4-(4-propylphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(4-propylphenyl)but-3-enyl]carbamate
PubChem CID170493851
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Namebenzyl N-[4-(4-propylphenyl)but-3-enyl]carbamate
SMILESCCCc1ccc(C=CCCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H25NO2/c1-2-8-18-12-14-19(15-13-18)9-6-7-16-22-21(23)24-17-20-10-4-3-5-11-20/h3-6,9-15H,2,7-8,16-17H2,1H3,(H,22,23)
InChIKeyWCFIZASGSOTYOQ-UHFFFAOYSA-N
XLogP4.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzyl N-[4-(4-propylphenyl)but-3-enyl]carbamate 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

2-methyl-2-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]propanoic acid
CID 170494879
benzyl N-[3-(4-butylphenyl)prop-2-enyl]carbamate
CID 169471837
benzyl N-[4-[4-[(2-chloroacetyl)amino]phenyl]but-3-enyl]carbamate
CID 170494713
4-oxo-4-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]butanoic acid
CID 170494968
benzyl N-[4-[3-methyl-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494526
benzyl N-[4-(6-acetyl-3-pyridinyl)but-3-enyl]carbamate
CID 170494132
benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170493593
benzyl N-[4-(1-ethylpyrazol-4-yl)but-3-enyl]carbamate
CID 170493464
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-enyl]carbamate
CID 170493456
benzyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-enyl]carbamate
CID 170494153
methyl 5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyrimidine-2-carboxylate
CID 170494391
2-hydroxy-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494375

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(4-propylphenyl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(4-propylphenyl)but-3-enyl]carbamate (CID 170493851) is benzyl N-[4-(4-propylphenyl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(4-propylphenyl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(4-propylphenyl)but-3-enyl]carbamate is CCCc1ccc(C=CCCNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[4-(4-propylphenyl)but-3-enyl]carbamate?
The InChIKey is WCFIZASGSOTYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-2-8-18-12-14-19(15-13-18)9-6-7-16-22-21(23)24-17-20-10-4-3-5-11-20/h3-6,9-15H,2,7-8,16-17H2,1H3,(H,22,23).
What are the key properties of benzyl N-[4-(4-propylphenyl)but-3-enyl]carbamate?
benzyl N-[4-(4-propylphenyl)but-3-enyl]carbamate has a molecular weight of 323.44 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(4-propylphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170493851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).