N-[1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide

C21H25ClN2O3 — CID 42990228

IUPACN-[1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
SMILESCOc1ccc(NC(=O)C(CC(C)C)NC(=O)c2ccccc2C)cc1Cl
InChIInChI=1S/C21H25ClN2O3/c1-13(2)11-18(24-20(25)16-8-6-5-7-14(16)3)21(26)23-15-9-10-19(27-4)17(22)12-15/h5-10,12-13,18H,11H2,1-4H3,(H,23,26)(H,24,25)
InChIKeySPCSBRIAVRXFCP-UHFFFAOYSA-N
MW388.90 g/mol
LogP4.44
Rot. Bonds7

About N-[1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide

N-[1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide (PubChem CID 42990228) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is N-[1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
PubChem CID42990228
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC NameN-[1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
SMILESCOc1ccc(NC(=O)C(CC(C)C)NC(=O)c2ccccc2C)cc1Cl
InChIInChI=1S/C21H25ClN2O3/c1-13(2)11-18(24-20(25)16-8-6-5-7-14(16)3)21(26)23-15-9-10-19(27-4)17(22)12-15/h5-10,12-13,18H,11H2,1-4H3,(H,23,26)(H,24,25)
InChIKeySPCSBRIAVRXFCP-UHFFFAOYSA-N
XLogP4.44
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[4-(methanesulfonamido)-3-methoxyanilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 55618994
N-[4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 22783140
N-[1-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 78878408
N-[1-(3-bromoanilino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 43010152
N-[1-[3-(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 112766703
9H-fluoren-9-ylmethyl N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 2426822
2-fluoro-5-[[4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]benzamide
CID 55612429
N-[1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 49199808
N-[(2S)-1-[4-(diethylamino)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 2438696
methyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoate
CID 944223
N-[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]benzamide
CID 2712885
2-methyl-N-[(2S)-4-methyl-1-oxo-1-[(3,4,5-trimethoxyphenyl)methylamino]pentan-2-yl]benzamide
CID 9483335

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide?
The IUPAC name of N-[1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide (CID 42990228) is N-[1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide is COc1ccc(NC(=O)C(CC(C)C)NC(=O)c2ccccc2C)cc1Cl.
What is the InChIKey of N-[1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide?
The InChIKey is SPCSBRIAVRXFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-13(2)11-18(24-20(25)16-8-6-5-7-14(16)3)21(26)23-15-9-10-19(27-4)17(22)12-15/h5-10,12-13,18H,11H2,1-4H3,(H,23,26)(H,24,25).
What are the key properties of N-[1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide?
N-[1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide has a molecular weight of 388.90 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 42990228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).