2-chloro-N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]benzamide

C20H22ClN3O3 — CID 8965792

IUPAC2-chloro-N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]benzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)[C@H](C)NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C20H22ClN3O3/c1-13(23-19(26)16-6-4-5-7-17(16)21)20(27)24(3)12-14-8-10-15(11-9-14)18(25)22-2/h4-11,13H,12H2,1-3H3,(H,22,25)(H,23,26)/t13-/m0/s1
InChIKeyBXSMRPDTCALRJV-ZDUSSCGKSA-N
MW387.87 g/mol
LogP2.48
Rot. Bonds6

About 2-chloro-N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]benzamide

2-chloro-N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]benzamide (PubChem CID 8965792) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]benzamide
PubChem CID8965792
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name2-chloro-N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]benzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)[C@H](C)NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C20H22ClN3O3/c1-13(23-19(26)16-6-4-5-7-17(16)21)20(27)24(3)12-14-8-10-15(11-9-14)18(25)22-2/h4-11,13H,12H2,1-3H3,(H,22,25)(H,23,26)/t13-/m0/s1
InChIKeyBXSMRPDTCALRJV-ZDUSSCGKSA-N
XLogP2.48
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]carbamate
CID 8965653
4-[[2-aminopropanoyl(methyl)amino]methyl]-N-methylbenzamide
CID 54871424
4-[[2-bromopropanoyl(methyl)amino]methyl]-N-methylbenzamide
CID 114014417
2,3-dichloro-N-[1-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-1-oxopropan-2-yl]benzamide
CID 55739220
N-[(2S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl]-2-chlorobenzamide
CID 9392331
2-chloro-N-[1-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-1-oxopropan-2-yl]benzamide
CID 51233297
2-acetamido-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 78768765
2-bromo-N-[1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55416222
2-chloro-N-[(2S)-1-[(2-chlorophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 31146281
4-chloro-N-[3-methyl-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxobutan-2-yl]-3-nitrobenzamide
CID 55416223
N-methyl-4-[[methyl-[(2R)-2-phenoxybutanoyl]amino]methyl]benzamide
CID 8965470
2-chloro-N-[(2S)-1-[methyl-[2-(2-methylphenoxy)ethyl]amino]-1-oxopropan-2-yl]benzamide
CID 46688396

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]benzamide (CID 8965792) is 2-chloro-N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]benzamide is CNC(=O)c1ccc(CN(C)C(=O)[C@H](C)NC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]benzamide?
The InChIKey is BXSMRPDTCALRJV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-13(23-19(26)16-6-4-5-7-17(16)21)20(27)24(3)12-14-8-10-15(11-9-14)18(25)22-2/h4-11,13H,12H2,1-3H3,(H,22,25)(H,23,26)/t13-/m0/s1.
What are the key properties of 2-chloro-N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]benzamide?
2-chloro-N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]benzamide has a molecular weight of 387.87 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 8965792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).