N-[1-[3-(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide

C21H26N2O3 — CID 112766703

IUPACN-[1-[3-(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(CC(C)C)C(=O)Nc1cccc(CO)c1
InChIInChI=1S/C21H26N2O3/c1-14(2)11-19(23-20(25)18-10-5-4-7-15(18)3)21(26)22-17-9-6-8-16(12-17)13-24/h4-10,12,14,19,24H,11,13H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyZVFKBHWBTJPZTD-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.27
Rot. Bonds7

About N-[1-[3-(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide

N-[1-[3-(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide (PubChem CID 112766703) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is N-[1-[3-(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-[3-(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
PubChem CID112766703
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC NameN-[1-[3-(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(CC(C)C)C(=O)Nc1cccc(CO)c1
InChIInChI=1S/C21H26N2O3/c1-14(2)11-19(23-20(25)18-10-5-4-7-15(18)3)21(26)22-17-9-6-8-16(12-17)13-24/h4-10,12,14,19,24H,11,13H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyZVFKBHWBTJPZTD-UHFFFAOYSA-N
XLogP3.27
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-bromoanilino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 43010152
2-(carbamoylamino)-N-[3-(hydroxymethyl)phenyl]-4-methylpentanamide
CID 60629921
N-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 41117900
2-fluoro-5-[[4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]benzamide
CID 55612429
2-methyl-N-[(2S)-4-methyl-1-(2-methylsulfanylanilino)-1-oxopentan-2-yl]benzamide
CID 41013790
N-[1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 42990228
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
N-[1-[4-(methanesulfonamido)-3-methoxyanilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 55618994
N-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 26002664
2-methyl-N-[4-methyl-1-(5-methylhexan-2-ylamino)-1-oxopentan-2-yl]benzamide
CID 112789345
2-methyl-N-[(2R)-4-methyl-1-[(4-methyl-2-pyridinyl)amino]-1-oxopentan-2-yl]benzamide
CID 35028557

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide?
The IUPAC name of N-[1-[3-(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide (CID 112766703) is N-[1-[3-(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[1-[3-(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[1-[3-(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)NC(CC(C)C)C(=O)Nc1cccc(CO)c1.
What is the InChIKey of N-[1-[3-(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide?
The InChIKey is ZVFKBHWBTJPZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-14(2)11-19(23-20(25)18-10-5-4-7-15(18)3)21(26)22-17-9-6-8-16(12-17)13-24/h4-10,12,14,19,24H,11,13H2,1-3H3,(H,22,26)(H,23,25).
What are the key properties of N-[1-[3-(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide?
N-[1-[3-(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide has a molecular weight of 354.45 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 112766703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).