ethyl N-[6-chloro-5-cyano-2-methyl-4-(phenoxymethyl)-3-pyridinyl]carbamate

C17H16ClN3O3 — CID 159390280

IUPACethyl N-[6-chloro-5-cyano-2-methyl-4-(phenoxymethyl)-3-pyridinyl]carbamate
SMILESCCOC(=O)Nc1c(C)nc(Cl)c(C#N)c1COc1ccccc1
InChIInChI=1S/C17H16ClN3O3/c1-3-23-17(22)21-15-11(2)20-16(18)13(9-19)14(15)10-24-12-7-5-4-6-8-12/h4-8H,3,10H2,1-2H3,(H,21,22)
InChIKeyLMAGEFKHEBNXCZ-UHFFFAOYSA-N
MW345.79 g/mol
LogP4.06
Rot. Bonds5

About ethyl N-[6-chloro-5-cyano-2-methyl-4-(phenoxymethyl)-3-pyridinyl]carbamate

ethyl N-[6-chloro-5-cyano-2-methyl-4-(phenoxymethyl)-3-pyridinyl]carbamate (PubChem CID 159390280) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is ethyl N-[6-chloro-5-cyano-2-methyl-4-(phenoxymethyl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-chloro-5-cyano-2-methyl-4-(phenoxymethyl)-3-pyridinyl]carbamate
PubChem CID159390280
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Nameethyl N-[6-chloro-5-cyano-2-methyl-4-(phenoxymethyl)-3-pyridinyl]carbamate
SMILESCCOC(=O)Nc1c(C)nc(Cl)c(C#N)c1COc1ccccc1
InChIInChI=1S/C17H16ClN3O3/c1-3-23-17(22)21-15-11(2)20-16(18)13(9-19)14(15)10-24-12-7-5-4-6-8-12/h4-8H,3,10H2,1-2H3,(H,21,22)
InChIKeyLMAGEFKHEBNXCZ-UHFFFAOYSA-N
XLogP4.06
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Butanamide, N-[3-(5-chloro-3-cyano-4,6-dimethyl-2-pyridyloxy)phenyl]-
CID 540902
2-(3-Aminophenoxy)-5-chloro-4,6-dimethylpyridine-3-carbonitrile
CID 5198037
N-[3-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]pentanamide
CID 3709273
phenyl N-(2,4,6-trimethyl-3-pyridinyl)carbamate;hydrochloride
CID 67697741
2-Chloro-6-(4-methoxycyclohexa-2,4-dien-1-yl)-4-(2-methyl-6-phenoxyhepta-3,5-dien-3-yl)pyridine-3-carbonitrile
CID 123444939
methyl N-[4-[(2-chloro-6-methyl-3-pyridinyl)methoxy]-2-methylphenyl]carbamate
CID 139811079
phenyl N-[5-chloro-4-(1-methoxyethyl)-6-methyl-3-pyridinyl]carbamate
CID 155202125
phenyl N-[5-cyano-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]carbamate
CID 167078003
6-chloro-2-[(1Z)-4-methylpenta-1,3-dienyl]-4-phenylmethoxypyridin-3-amine
CID 170414988
tert-butyl N-(2-chloro-6-phenylmethoxy-3-pyridinyl)carbamate
CID 172292134
2-(4-chlorophenoxy)-N-(2,4,6-trimethyl-3-pyridinyl)acetamide
CID 78838349
3-Amino-6-[(4-chlorophenyl)methoxy]pyridine-2-carbonitrile
CID 103469737

Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-chloro-5-cyano-2-methyl-4-(phenoxymethyl)-3-pyridinyl]carbamate?
The IUPAC name of ethyl N-[6-chloro-5-cyano-2-methyl-4-(phenoxymethyl)-3-pyridinyl]carbamate (CID 159390280) is ethyl N-[6-chloro-5-cyano-2-methyl-4-(phenoxymethyl)-3-pyridinyl]carbamate.
What is the SMILES notation for ethyl N-[6-chloro-5-cyano-2-methyl-4-(phenoxymethyl)-3-pyridinyl]carbamate?
The canonical SMILES for ethyl N-[6-chloro-5-cyano-2-methyl-4-(phenoxymethyl)-3-pyridinyl]carbamate is CCOC(=O)Nc1c(C)nc(Cl)c(C#N)c1COc1ccccc1.
What is the InChIKey of ethyl N-[6-chloro-5-cyano-2-methyl-4-(phenoxymethyl)-3-pyridinyl]carbamate?
The InChIKey is LMAGEFKHEBNXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c1-3-23-17(22)21-15-11(2)20-16(18)13(9-19)14(15)10-24-12-7-5-4-6-8-12/h4-8H,3,10H2,1-2H3,(H,21,22).
What are the key properties of ethyl N-[6-chloro-5-cyano-2-methyl-4-(phenoxymethyl)-3-pyridinyl]carbamate?
ethyl N-[6-chloro-5-cyano-2-methyl-4-(phenoxymethyl)-3-pyridinyl]carbamate has a molecular weight of 345.79 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-chloro-5-cyano-2-methyl-4-(phenoxymethyl)-3-pyridinyl]carbamate is sourced from PubChem (CID 159390280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).