3-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-N-cyclopropylbenzamide

C20H21ClN2O3 — CID 30126849

IUPAC3-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-N-cyclopropylbenzamide
SMILESCc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/C20H21ClN2O3/c1-12-10-15(21)6-9-18(12)26-13(2)19(24)23-17-5-3-4-14(11-17)20(25)22-16-7-8-16/h3-6,9-11,13,16H,7-8H2,1-2H3,(H,22,25)(H,23,24)/t13-/m0/s1
InChIKeyNWNKZIGOCYIYFG-ZDUSSCGKSA-N
MW372.85 g/mol
LogP3.95
Rot. Bonds6

About 3-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-N-cyclopropylbenzamide

3-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-N-cyclopropylbenzamide (PubChem CID 30126849) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is 3-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name3-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-N-cyclopropylbenzamide
PubChem CID30126849
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Name3-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-N-cyclopropylbenzamide
SMILESCc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/C20H21ClN2O3/c1-12-10-15(21)6-9-18(12)26-13(2)19(24)23-17-5-3-4-14(11-17)20(25)22-16-7-8-16/h3-6,9-11,13,16H,7-8H2,1-2H3,(H,22,25)(H,23,24)/t13-/m0/s1
InChIKeyNWNKZIGOCYIYFG-ZDUSSCGKSA-N
XLogP3.95
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(4-chloro-2-methylphenoxy)-N-(3-chlorophenyl)propanamide
CID 874173
N-cyclopropyl-3-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]benzamide
CID 55792744
N-(3-aminophenyl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 43079181
(2R)-N-(3-bromophenyl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 1009322
ethyl 3-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzoate
CID 2788090
(2R)-2-(4-chloro-2-methylphenoxy)-N-phenylpropanamide
CID 723976
N-cyclopropyl-3-[2-(2,4-dichlorophenoxy)propanoylamino]-4-methylbenzamide
CID 55783367
4-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N-cyclopropylbenzamide
CID 42944501
2-(4-chloro-2-methylphenoxy)-N-cycloheptylpropanamide
CID 2932831
3-[2-(2,4-dichlorophenoxy)propanoylamino]-N-propan-2-ylbenzamide
CID 17197387
3-[[(2S)-2-aminopropanoyl]amino]-N-cyclopropylbenzamide
CID 78969031
dimethyl 5-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzene-1,3-dicarboxylate
CID 2862436

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-N-cyclopropylbenzamide?
The IUPAC name of 3-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-N-cyclopropylbenzamide (CID 30126849) is 3-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-N-cyclopropylbenzamide.
What is the SMILES notation for 3-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-N-cyclopropylbenzamide?
The canonical SMILES for 3-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-N-cyclopropylbenzamide is Cc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1cccc(C(=O)NC2CC2)c1.
What is the InChIKey of 3-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-N-cyclopropylbenzamide?
The InChIKey is NWNKZIGOCYIYFG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-12-10-15(21)6-9-18(12)26-13(2)19(24)23-17-5-3-4-14(11-17)20(25)22-16-7-8-16/h3-6,9-11,13,16H,7-8H2,1-2H3,(H,22,25)(H,23,24)/t13-/m0/s1.
What are the key properties of 3-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-N-cyclopropylbenzamide?
3-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-N-cyclopropylbenzamide has a molecular weight of 372.85 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-N-cyclopropylbenzamide is sourced from PubChem (CID 30126849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).