N-[3-[3-(4-chlorophenyl)prop-2-ynylamino]phenyl]-2-methoxyacetamide

C18H17ClN2O2 — CID 84586430

IUPACN-[3-[3-(4-chlorophenyl)prop-2-ynylamino]phenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1cccc(NCC#Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H17ClN2O2/c1-23-13-18(22)21-17-6-2-5-16(12-17)20-11-3-4-14-7-9-15(19)10-8-14/h2,5-10,12,20H,11,13H2,1H3,(H,21,22)
InChIKeyXJUHZBYOLFWOCK-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.39
Rot. Bonds5

About N-[3-[3-(4-chlorophenyl)prop-2-ynylamino]phenyl]-2-methoxyacetamide

N-[3-[3-(4-chlorophenyl)prop-2-ynylamino]phenyl]-2-methoxyacetamide (PubChem CID 84586430) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is N-[3-[3-(4-chlorophenyl)prop-2-ynylamino]phenyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[3-[3-(4-chlorophenyl)prop-2-ynylamino]phenyl]-2-methoxyacetamide
PubChem CID84586430
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC NameN-[3-[3-(4-chlorophenyl)prop-2-ynylamino]phenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1cccc(NCC#Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H17ClN2O2/c1-23-13-18(22)21-17-6-2-5-16(12-17)20-11-3-4-14-7-9-15(19)10-8-14/h2,5-10,12,20H,11,13H2,1H3,(H,21,22)
InChIKeyXJUHZBYOLFWOCK-UHFFFAOYSA-N
XLogP3.39
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-N-[3-[(2-methoxyacetyl)amino]phenyl]-2-methylpropanamide
CID 51121142
3-chloro-N-[3-[(2-methoxyacetyl)amino]phenyl]benzamide
CID 46879470
3-(2,4-dichlorophenyl)-N-[3-[(2-methoxyacetyl)amino]phenyl]propanamide
CID 55567336
N-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]phenyl]-2-methoxyacetamide
CID 81410812
N-(3-tert-butylphenyl)-2-methoxyacetamide
CID 59139856
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[3-[(2-methoxyacetyl)amino]anilino]acetamide
CID 55565805
N-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-2-methoxyacetamide
CID 59790309
5-bromo-N-[3-[(2-methoxyacetyl)amino]phenyl]pentanamide
CID 107908815
N-(3-aminophenyl)-2-methoxyacetamide
CID 11137720
N-[3-[(3-bromophenyl)methylamino]phenyl]-2-methoxyacetamide
CID 43713051
2-chloro-4-fluoro-N-[3-[(2-methoxyacetyl)amino]phenyl]benzamide
CID 46569659
2-chloro-N-[1-[3-[(2-methoxyacetyl)amino]anilino]-1-oxopropan-2-yl]benzamide
CID 46579661

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-chlorophenyl)prop-2-ynylamino]phenyl]-2-methoxyacetamide?
The IUPAC name of N-[3-[3-(4-chlorophenyl)prop-2-ynylamino]phenyl]-2-methoxyacetamide (CID 84586430) is N-[3-[3-(4-chlorophenyl)prop-2-ynylamino]phenyl]-2-methoxyacetamide.
What is the SMILES notation for N-[3-[3-(4-chlorophenyl)prop-2-ynylamino]phenyl]-2-methoxyacetamide?
The canonical SMILES for N-[3-[3-(4-chlorophenyl)prop-2-ynylamino]phenyl]-2-methoxyacetamide is COCC(=O)Nc1cccc(NCC#Cc2ccc(Cl)cc2)c1.
What is the InChIKey of N-[3-[3-(4-chlorophenyl)prop-2-ynylamino]phenyl]-2-methoxyacetamide?
The InChIKey is XJUHZBYOLFWOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c1-23-13-18(22)21-17-6-2-5-16(12-17)20-11-3-4-14-7-9-15(19)10-8-14/h2,5-10,12,20H,11,13H2,1H3,(H,21,22).
What are the key properties of N-[3-[3-(4-chlorophenyl)prop-2-ynylamino]phenyl]-2-methoxyacetamide?
N-[3-[3-(4-chlorophenyl)prop-2-ynylamino]phenyl]-2-methoxyacetamide has a molecular weight of 328.80 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-chlorophenyl)prop-2-ynylamino]phenyl]-2-methoxyacetamide is sourced from PubChem (CID 84586430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).