benzyl N-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)but-3-enyl]carbamate

C18H20N2O3 — CID 170493786

IUPACbenzyl N-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)but-3-enyl]carbamate
SMILESCc1cc(C=CCCNC(=O)OCc2ccccc2)c[nH]c1=O
InChIInChI=1S/C18H20N2O3/c1-14-11-16(12-20-17(14)21)9-5-6-10-19-18(22)23-13-15-7-3-2-4-8-15/h2-5,7-9,11-12H,6,10,13H2,1H3,(H,19,22)(H,20,21)
InChIKeyZYHRKHVCJXMTFJ-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.01
Rot. Bonds6

About benzyl N-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)but-3-enyl]carbamate

benzyl N-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)but-3-enyl]carbamate (PubChem CID 170493786) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is benzyl N-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)but-3-enyl]carbamate
PubChem CID170493786
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Namebenzyl N-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)but-3-enyl]carbamate
SMILESCc1cc(C=CCCNC(=O)OCc2ccccc2)c[nH]c1=O
InChIInChI=1S/C18H20N2O3/c1-14-11-16(12-20-17(14)21)9-5-6-10-19-18(22)23-13-15-7-3-2-4-8-15/h2-5,7-9,11-12H,6,10,13H2,1H3,(H,19,22)(H,20,21)
InChIKeyZYHRKHVCJXMTFJ-UHFFFAOYSA-N
XLogP3.01
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-[3-methyl-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494526
benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170493593
3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170493876
benzyl N-[4-(4-chloro-2,6-dimethylphenyl)but-3-enyl]carbamate
CID 170493848
benzyl N-[4-(4-bromo-2,6-dimethylphenyl)but-3-enyl]carbamate
CID 170495136
benzyl N-[4-(3-amino-5-chlorophenyl)but-3-enyl]carbamate
CID 170493712
2-hydroxy-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494375
benzyl N-[4-(1H-indol-5-yl)but-3-enyl]carbamate
CID 170494186
benzyl N-[4-(4-propylphenyl)but-3-enyl]carbamate
CID 170493851
benzyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate
CID 170494202
benzyl N-[4-(3-trimethylsilylphenyl)but-3-enyl]carbamate
CID 170494266
benzyl N-[4-(6-acetyl-3-pyridinyl)but-3-enyl]carbamate
CID 170494132

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)but-3-enyl]carbamate (CID 170493786) is benzyl N-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)but-3-enyl]carbamate is Cc1cc(C=CCCNC(=O)OCc2ccccc2)c[nH]c1=O.
What is the InChIKey of benzyl N-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)but-3-enyl]carbamate?
The InChIKey is ZYHRKHVCJXMTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-14-11-16(12-20-17(14)21)9-5-6-10-19-18(22)23-13-15-7-3-2-4-8-15/h2-5,7-9,11-12H,6,10,13H2,1H3,(H,19,22)(H,20,21).
What are the key properties of benzyl N-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)but-3-enyl]carbamate?
benzyl N-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)but-3-enyl]carbamate has a molecular weight of 312.37 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)but-3-enyl]carbamate is sourced from PubChem (CID 170493786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).