benzyl N-[4-(4-chloro-2-pyridinyl)but-3-enyl]carbamate

C17H17ClN2O2 — CID 170493488

IUPACbenzyl N-[4-(4-chloro-2-pyridinyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cc(Cl)ccn1)OCc1ccccc1
InChIInChI=1S/C17H17ClN2O2/c18-15-9-11-19-16(12-15)8-4-5-10-20-17(21)22-13-14-6-2-1-3-7-14/h1-4,6-9,11-12H,5,10,13H2,(H,20,21)
InChIKeyHXKVKZIMUCNIEN-UHFFFAOYSA-N
MW316.79 g/mol
LogP4.06
Rot. Bonds6

About benzyl N-[4-(4-chloro-2-pyridinyl)but-3-enyl]carbamate

benzyl N-[4-(4-chloro-2-pyridinyl)but-3-enyl]carbamate (PubChem CID 170493488) has the molecular formula C17H17ClN2O2 and a molecular weight of 316.79 g/mol. Its IUPAC name is benzyl N-[4-(4-chloro-2-pyridinyl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(4-chloro-2-pyridinyl)but-3-enyl]carbamate
PubChem CID170493488
Molecular FormulaC17H17ClN2O2
Molecular Weight316.79 g/mol
Exact Mass316.10
IUPAC Namebenzyl N-[4-(4-chloro-2-pyridinyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cc(Cl)ccn1)OCc1ccccc1
InChIInChI=1S/C17H17ClN2O2/c18-15-9-11-19-16(12-15)8-4-5-10-20-17(21)22-13-14-6-2-1-3-7-14/h1-4,6-9,11-12H,5,10,13H2,(H,20,21)
InChIKeyHXKVKZIMUCNIEN-UHFFFAOYSA-N
XLogP4.06
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl N-[4-(4-chloro-2-pyridinyl)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-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-4-carboxylic acid
CID 170494109
benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170493593
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-enyl]carbamate
CID 170493456
benzyl N-[4-(2,5-dichloro-3-pyridinyl)but-3-enyl]carbamate
CID 170493768
2-[5-chloro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494560
benzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493596
benzyl N-[4-(4-chloro-2,6-dimethylphenyl)but-3-enyl]carbamate
CID 170493848
benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170493614
benzyl N-[4-(3-amino-5-chlorophenyl)but-3-enyl]carbamate
CID 170493712
benzyl N-[4-(3-trimethylsilylphenyl)but-3-enyl]carbamate
CID 170494266
benzyl N-[4-(4-chloro-3-pyridinyl)but-3-enyl]carbamate
CID 170493492
benzyl N-[3-[4-(hydroxymethyl)-2-pyridinyl]prop-2-enyl]carbamate
CID 169471365

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(4-chloro-2-pyridinyl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(4-chloro-2-pyridinyl)but-3-enyl]carbamate (CID 170493488) is benzyl N-[4-(4-chloro-2-pyridinyl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(4-chloro-2-pyridinyl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(4-chloro-2-pyridinyl)but-3-enyl]carbamate is O=C(NCCC=Cc1cc(Cl)ccn1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(4-chloro-2-pyridinyl)but-3-enyl]carbamate?
The InChIKey is HXKVKZIMUCNIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2/c18-15-9-11-19-16(12-15)8-4-5-10-20-17(21)22-13-14-6-2-1-3-7-14/h1-4,6-9,11-12H,5,10,13H2,(H,20,21).
What are the key properties of benzyl N-[4-(4-chloro-2-pyridinyl)but-3-enyl]carbamate?
benzyl N-[4-(4-chloro-2-pyridinyl)but-3-enyl]carbamate has a molecular weight of 316.79 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(4-chloro-2-pyridinyl)but-3-enyl]carbamate is sourced from PubChem (CID 170493488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).