benzyl N-[3-(4-heptoxyphenyl)prop-2-enyl]carbamate

C24H31NO3 — CID 169472791

IUPACbenzyl N-[3-(4-heptoxyphenyl)prop-2-enyl]carbamate
SMILESCCCCCCCOc1ccc(C=CCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H31NO3/c1-2-3-4-5-9-19-27-23-16-14-21(15-17-23)13-10-18-25-24(26)28-20-22-11-7-6-8-12-22/h6-8,10-17H,2-5,9,18-20H2,1H3,(H,25,26)
InChIKeyFCELMKGEBKBCCU-UHFFFAOYSA-N
MW381.52 g/mol
LogP5.98
Rot. Bonds12

About benzyl N-[3-(4-heptoxyphenyl)prop-2-enyl]carbamate

benzyl N-[3-(4-heptoxyphenyl)prop-2-enyl]carbamate (PubChem CID 169472791) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is benzyl N-[3-(4-heptoxyphenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(4-heptoxyphenyl)prop-2-enyl]carbamate
PubChem CID169472791
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Namebenzyl N-[3-(4-heptoxyphenyl)prop-2-enyl]carbamate
SMILESCCCCCCCOc1ccc(C=CCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H31NO3/c1-2-3-4-5-9-19-27-23-16-14-21(15-17-23)13-10-18-25-24(26)28-20-22-11-7-6-8-12-22/h6-8,10-17H,2-5,9,18-20H2,1H3,(H,25,26)
InChIKeyFCELMKGEBKBCCU-UHFFFAOYSA-N
XLogP5.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl N-[3-(4-heptoxyphenyl)prop-2-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

benzyl N-[3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enyl]carbamate
CID 169472519
benzyl N-[3-(4-butylphenyl)prop-2-enyl]carbamate
CID 169471837
N-[3-(4-octoxyphenyl)prop-2-enyl]acetamide
CID 169466608
benzyl N-[3-[4-(methylamino)phenyl]prop-2-enyl]carbamate
CID 169471327
benzyl N-[3-(4-ethenylphenyl)prop-2-enyl]carbamate
CID 169471136
benzyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471202
benzyl N-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate
CID 169472177
3-(4-hexoxyphenyl)-N-methylprop-2-en-1-amine
CID 169474720
6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]naphthalene-2-carboxylic acid
CID 169472555
benzyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate
CID 169471954
[4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-tetradecoxybenzoate
CID 122226077
methyl 5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyridine-2-carboxylate
CID 169472039

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(4-heptoxyphenyl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-(4-heptoxyphenyl)prop-2-enyl]carbamate (CID 169472791) is benzyl N-[3-(4-heptoxyphenyl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-(4-heptoxyphenyl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(4-heptoxyphenyl)prop-2-enyl]carbamate is CCCCCCCOc1ccc(C=CCNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[3-(4-heptoxyphenyl)prop-2-enyl]carbamate?
The InChIKey is FCELMKGEBKBCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3/c1-2-3-4-5-9-19-27-23-16-14-21(15-17-23)13-10-18-25-24(26)28-20-22-11-7-6-8-12-22/h6-8,10-17H,2-5,9,18-20H2,1H3,(H,25,26).
What are the key properties of benzyl N-[3-(4-heptoxyphenyl)prop-2-enyl]carbamate?
benzyl N-[3-(4-heptoxyphenyl)prop-2-enyl]carbamate has a molecular weight of 381.52 g/mol, XLogP of 5.98, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(4-heptoxyphenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169472791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).