benzyl N-[4-(2-chloro-6-methyl-3-pyridinyl)but-3-enyl]carbamate

C18H19ClN2O2 — CID 170493737

IUPACbenzyl N-[4-(2-chloro-6-methyl-3-pyridinyl)but-3-enyl]carbamate
SMILESCc1ccc(C=CCCNC(=O)OCc2ccccc2)c(Cl)n1
InChIInChI=1S/C18H19ClN2O2/c1-14-10-11-16(17(19)21-14)9-5-6-12-20-18(22)23-13-15-7-3-2-4-8-15/h2-5,7-11H,6,12-13H2,1H3,(H,20,22)
InChIKeyZEXSIYCIRHEXIE-UHFFFAOYSA-N
MW330.82 g/mol
LogP4.37
Rot. Bonds6

About benzyl N-[4-(2-chloro-6-methyl-3-pyridinyl)but-3-enyl]carbamate

benzyl N-[4-(2-chloro-6-methyl-3-pyridinyl)but-3-enyl]carbamate (PubChem CID 170493737) has the molecular formula C18H19ClN2O2 and a molecular weight of 330.82 g/mol. Its IUPAC name is benzyl N-[4-(2-chloro-6-methyl-3-pyridinyl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2-chloro-6-methyl-3-pyridinyl)but-3-enyl]carbamate
PubChem CID170493737
Molecular FormulaC18H19ClN2O2
Molecular Weight330.82 g/mol
Exact Mass330.11
IUPAC Namebenzyl N-[4-(2-chloro-6-methyl-3-pyridinyl)but-3-enyl]carbamate
SMILESCc1ccc(C=CCCNC(=O)OCc2ccccc2)c(Cl)n1
InChIInChI=1S/C18H19ClN2O2/c1-14-10-11-16(17(19)21-14)9-5-6-12-20-18(22)23-13-15-7-3-2-4-8-15/h2-5,7-11H,6,12-13H2,1H3,(H,20,22)
InChIKeyZEXSIYCIRHEXIE-UHFFFAOYSA-N
XLogP4.37
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-methyl-3-pyridinyl)but-3-enyl]carbamate
CID 170491945
benzyl N-[4-(2,5-dichloro-3-pyridinyl)but-3-enyl]carbamate
CID 170493768
benzyl N-[4-(4-chloropyrimidin-5-yl)but-3-enyl]carbamate
CID 170493458
2-[5-chloro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494560
benzyl N-[4-(2-chloro-4-methoxyphenyl)but-3-enyl]carbamate
CID 170493893
benzyl N-[4-(2-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493581
benzyl N-[4-(4-chloro-3-pyridinyl)but-3-enyl]carbamate
CID 170493492
benzyl N-[4-(2-amino-3-methylphenyl)but-3-enyl]carbamate
CID 170493750
benzyl N-[4-(2-chloro-5-hydroxyphenyl)but-3-enyl]carbamate
CID 170493609
benzyl N-[4-(4-chloro-2,6-dimethylphenyl)but-3-enyl]carbamate
CID 170493848
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-enyl]carbamate
CID 170493456
benzyl N-[4-(2,4-dihydroxyphenyl)but-3-enyl]carbamate
CID 170493606

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2-chloro-6-methyl-3-pyridinyl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(2-chloro-6-methyl-3-pyridinyl)but-3-enyl]carbamate (CID 170493737) is benzyl N-[4-(2-chloro-6-methyl-3-pyridinyl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2-chloro-6-methyl-3-pyridinyl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(2-chloro-6-methyl-3-pyridinyl)but-3-enyl]carbamate is Cc1ccc(C=CCCNC(=O)OCc2ccccc2)c(Cl)n1.
What is the InChIKey of benzyl N-[4-(2-chloro-6-methyl-3-pyridinyl)but-3-enyl]carbamate?
The InChIKey is ZEXSIYCIRHEXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2/c1-14-10-11-16(17(19)21-14)9-5-6-12-20-18(22)23-13-15-7-3-2-4-8-15/h2-5,7-11H,6,12-13H2,1H3,(H,20,22).
What are the key properties of benzyl N-[4-(2-chloro-6-methyl-3-pyridinyl)but-3-enyl]carbamate?
benzyl N-[4-(2-chloro-6-methyl-3-pyridinyl)but-3-enyl]carbamate has a molecular weight of 330.82 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2-chloro-6-methyl-3-pyridinyl)but-3-enyl]carbamate is sourced from PubChem (CID 170493737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).