N-[3-(2-chlorophenyl)prop-2-ynyl]-2,3-dimethoxybenzamide

C18H16ClNO3 — CID 90548664

IUPACN-[3-(2-chlorophenyl)prop-2-ynyl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)NCC#Cc2ccccc2Cl)c1OC
InChIInChI=1S/C18H16ClNO3/c1-22-16-11-5-9-14(17(16)23-2)18(21)20-12-6-8-13-7-3-4-10-15(13)19/h3-5,7,9-11H,12H2,1-2H3,(H,20,21)
InChIKeyLCFYAKQNCNWBHA-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.14
Rot. Bonds4

About N-[3-(2-chlorophenyl)prop-2-ynyl]-2,3-dimethoxybenzamide

N-[3-(2-chlorophenyl)prop-2-ynyl]-2,3-dimethoxybenzamide (PubChem CID 90548664) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is N-[3-(2-chlorophenyl)prop-2-ynyl]-2,3-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-(2-chlorophenyl)prop-2-ynyl]-2,3-dimethoxybenzamide
PubChem CID90548664
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC NameN-[3-(2-chlorophenyl)prop-2-ynyl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)NCC#Cc2ccccc2Cl)c1OC
InChIInChI=1S/C18H16ClNO3/c1-22-16-11-5-9-14(17(16)23-2)18(21)20-12-6-8-13-7-3-4-10-15(13)19/h3-5,7,9-11H,12H2,1-2H3,(H,20,21)
InChIKeyLCFYAKQNCNWBHA-UHFFFAOYSA-N
XLogP3.14
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethoxy-N-(3-phenylprop-2-ynyl)benzamide
CID 51332507
2-chloro-4-fluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide
CID 90549320
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2,3-dimethoxybenzamide
CID 90550033
2,3-dimethoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 912335
N-[(4-chlorophenyl)methyl]-2,3-dimethoxybenzamide
CID 912340
1-[3-(2-chlorophenyl)prop-2-ynyl]-3-(3,4-dimethoxyphenyl)urea
CID 90552926
N-[3-(2-chlorophenyl)prop-2-ynyl]-4-methylbenzamide
CID 90548651
N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-methoxybenzamide
CID 40718510
N-[2-(benzenesulfonyl)ethyl]-2,3-dimethoxybenzamide
CID 47038001
N-(2,2-dimethoxyethyl)-2,3-dimethoxybenzamide
CID 55025842
N-(2-hydroxy-2-methylpropyl)-2,3-dimethoxybenzamide
CID 65110006
N-[(E)-4-chlorobut-2-enyl]-2,3-dimethoxybenzamide
CID 81431110

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chlorophenyl)prop-2-ynyl]-2,3-dimethoxybenzamide?
The IUPAC name of N-[3-(2-chlorophenyl)prop-2-ynyl]-2,3-dimethoxybenzamide (CID 90548664) is N-[3-(2-chlorophenyl)prop-2-ynyl]-2,3-dimethoxybenzamide.
What is the SMILES notation for N-[3-(2-chlorophenyl)prop-2-ynyl]-2,3-dimethoxybenzamide?
The canonical SMILES for N-[3-(2-chlorophenyl)prop-2-ynyl]-2,3-dimethoxybenzamide is COc1cccc(C(=O)NCC#Cc2ccccc2Cl)c1OC.
What is the InChIKey of N-[3-(2-chlorophenyl)prop-2-ynyl]-2,3-dimethoxybenzamide?
The InChIKey is LCFYAKQNCNWBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-22-16-11-5-9-14(17(16)23-2)18(21)20-12-6-8-13-7-3-4-10-15(13)19/h3-5,7,9-11H,12H2,1-2H3,(H,20,21).
What are the key properties of N-[3-(2-chlorophenyl)prop-2-ynyl]-2,3-dimethoxybenzamide?
N-[3-(2-chlorophenyl)prop-2-ynyl]-2,3-dimethoxybenzamide has a molecular weight of 329.78 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chlorophenyl)prop-2-ynyl]-2,3-dimethoxybenzamide is sourced from PubChem (CID 90548664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).