benzyl N-[4-(6-acetyl-3-pyridinyl)but-3-enyl]carbamate

C19H20N2O3 — CID 170494132

IUPACbenzyl N-[4-(6-acetyl-3-pyridinyl)but-3-enyl]carbamate
SMILESCC(=O)c1ccc(C=CCCNC(=O)OCc2ccccc2)cn1
InChIInChI=1S/C19H20N2O3/c1-15(22)18-11-10-16(13-21-18)7-5-6-12-20-19(23)24-14-17-8-3-2-4-9-17/h2-5,7-11,13H,6,12,14H2,1H3,(H,20,23)
InChIKeyLSJSHFNXYNSHNC-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.61
Rot. Bonds7

About benzyl N-[4-(6-acetyl-3-pyridinyl)but-3-enyl]carbamate

benzyl N-[4-(6-acetyl-3-pyridinyl)but-3-enyl]carbamate (PubChem CID 170494132) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is benzyl N-[4-(6-acetyl-3-pyridinyl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(6-acetyl-3-pyridinyl)but-3-enyl]carbamate
PubChem CID170494132
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Namebenzyl N-[4-(6-acetyl-3-pyridinyl)but-3-enyl]carbamate
SMILESCC(=O)c1ccc(C=CCCNC(=O)OCc2ccccc2)cn1
InChIInChI=1S/C19H20N2O3/c1-15(22)18-11-10-16(13-21-18)7-5-6-12-20-19(23)24-14-17-8-3-2-4-9-17/h2-5,7-11,13H,6,12,14H2,1H3,(H,20,23)
InChIKeyLSJSHFNXYNSHNC-UHFFFAOYSA-N
XLogP3.61
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl N-[4-(6-acetyl-3-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

benzyl N-[4-(6-formyl-3-pyridinyl)but-3-enyl]carbamate
CID 170493789
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
methyl 5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyridine-2-carboxylate
CID 169472039
benzyl N-[4-(4-propylphenyl)but-3-enyl]carbamate
CID 170493851
benzyl N-[4-(3-trimethylsilylphenyl)but-3-enyl]carbamate
CID 170494266
benzyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate
CID 170494202
2-methyl-2-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]propanoic acid
CID 170494879
benzyl N-[4-(1-ethylpyrazol-4-yl)but-3-enyl]carbamate
CID 170493464
2-hydroxy-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494375
benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170493614

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(6-acetyl-3-pyridinyl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(6-acetyl-3-pyridinyl)but-3-enyl]carbamate (CID 170494132) is benzyl N-[4-(6-acetyl-3-pyridinyl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(6-acetyl-3-pyridinyl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(6-acetyl-3-pyridinyl)but-3-enyl]carbamate is CC(=O)c1ccc(C=CCCNC(=O)OCc2ccccc2)cn1.
What is the InChIKey of benzyl N-[4-(6-acetyl-3-pyridinyl)but-3-enyl]carbamate?
The InChIKey is LSJSHFNXYNSHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-15(22)18-11-10-16(13-21-18)7-5-6-12-20-19(23)24-14-17-8-3-2-4-9-17/h2-5,7-11,13H,6,12,14H2,1H3,(H,20,23).
What are the key properties of benzyl N-[4-(6-acetyl-3-pyridinyl)but-3-enyl]carbamate?
benzyl N-[4-(6-acetyl-3-pyridinyl)but-3-enyl]carbamate has a molecular weight of 324.38 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(6-acetyl-3-pyridinyl)but-3-enyl]carbamate is sourced from PubChem (CID 170494132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).