N-[4-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-5-methoxyphenyl]prop-2-ynamide

C17H17ClN2O3 — CID 166419554

IUPACN-[4-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-5-methoxyphenyl]prop-2-ynamide
SMILESC#CC(=O)Nc1cc(OC)c(C(=O)N2CC3CCC2C3)cc1Cl
InChIInChI=1S/C17H17ClN2O3/c1-3-16(21)19-14-8-15(23-2)12(7-13(14)18)17(22)20-9-10-4-5-11(20)6-10/h1,7-8,10-11H,4-6,9H2,2H3,(H,19,21)
InChIKeyCREXSDYDGFMCJN-UHFFFAOYSA-N
MW332.79 g/mol
LogP2.54
Rot. Bonds3

About N-[4-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-5-methoxyphenyl]prop-2-ynamide

N-[4-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-5-methoxyphenyl]prop-2-ynamide (PubChem CID 166419554) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is N-[4-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-5-methoxyphenyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[4-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-5-methoxyphenyl]prop-2-ynamide
PubChem CID166419554
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC NameN-[4-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-5-methoxyphenyl]prop-2-ynamide
SMILESC#CC(=O)Nc1cc(OC)c(C(=O)N2CC3CCC2C3)cc1Cl
InChIInChI=1S/C17H17ClN2O3/c1-3-16(21)19-14-8-15(23-2)12(7-13(14)18)17(22)20-9-10-4-5-11(20)6-10/h1,7-8,10-11H,4-6,9H2,2H3,(H,19,21)
InChIKeyCREXSDYDGFMCJN-UHFFFAOYSA-N
XLogP2.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-5-methoxyphenyl]prop-2-ynamide 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

5-chloro-2-methoxy-N-(2-methylcyclohexyl)-4-(prop-2-ynoylamino)benzamide
CID 166419632
3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxybenzenesulfonyl chloride
CID 65372154
(4-amino-5-chloro-2-methoxyphenyl)-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)methanone
CID 119747137
N-[2-chloro-4-(2-ethylpiperidine-1-carbonyl)-5-methoxyphenyl]acetamide
CID 17257101
1-(4-acetamido-5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide
CID 17312286
methyl 3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 18981833
5-chloro-2-methoxy-4-[(2-methylcyclopropanecarbonyl)amino]benzoic acid
CID 43406220
methyl 5-chloro-2-methoxy-4-[(3-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]benzoate
CID 47050002
2-azabicyclo[2.2.1]heptan-2-yl-[5-methyl-2-(methylamino)phenyl]methanone
CID 62511342
N-[2-chloro-5-methoxy-4-(morpholine-4-carbonyl)phenyl]acetamide
CID 17257113
(1S,4S)-N-(4-bromo-3-methoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 98345787
5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-4-fluorobenzenesulfonyl chloride
CID 65372148

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-5-methoxyphenyl]prop-2-ynamide?
The IUPAC name of N-[4-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-5-methoxyphenyl]prop-2-ynamide (CID 166419554) is N-[4-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-5-methoxyphenyl]prop-2-ynamide.
What is the SMILES notation for N-[4-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-5-methoxyphenyl]prop-2-ynamide?
The canonical SMILES for N-[4-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-5-methoxyphenyl]prop-2-ynamide is C#CC(=O)Nc1cc(OC)c(C(=O)N2CC3CCC2C3)cc1Cl.
What is the InChIKey of N-[4-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-5-methoxyphenyl]prop-2-ynamide?
The InChIKey is CREXSDYDGFMCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-3-16(21)19-14-8-15(23-2)12(7-13(14)18)17(22)20-9-10-4-5-11(20)6-10/h1,7-8,10-11H,4-6,9H2,2H3,(H,19,21).
What are the key properties of N-[4-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-5-methoxyphenyl]prop-2-ynamide?
N-[4-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-5-methoxyphenyl]prop-2-ynamide has a molecular weight of 332.79 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-5-methoxyphenyl]prop-2-ynamide is sourced from PubChem (CID 166419554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).