N-[1-[(4-ethylcyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide

C21H32N2O2 — CID 112816379

IUPACN-[1-[(4-ethylcyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCCC1CCC(NC(=O)C(NC(=O)c2cccc(C)c2)C(C)C)CC1
InChIInChI=1S/C21H32N2O2/c1-5-16-9-11-18(12-10-16)22-21(25)19(14(2)3)23-20(24)17-8-6-7-15(4)13-17/h6-8,13-14,16,18-19H,5,9-12H2,1-4H3,(H,22,25)(H,23,24)
InChIKeySCWFBXZIHMGXJV-UHFFFAOYSA-N
MW344.50 g/mol
LogP3.83
Rot. Bonds6

About N-[1-[(4-ethylcyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide

N-[1-[(4-ethylcyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide (PubChem CID 112816379) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is N-[1-[(4-ethylcyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-[(4-ethylcyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
PubChem CID112816379
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC NameN-[1-[(4-ethylcyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCCC1CCC(NC(=O)C(NC(=O)c2cccc(C)c2)C(C)C)CC1
InChIInChI=1S/C21H32N2O2/c1-5-16-9-11-18(12-10-16)22-21(25)19(14(2)3)23-20(24)17-8-6-7-15(4)13-17/h6-8,13-14,16,18-19H,5,9-12H2,1-4H3,(H,22,25)(H,23,24)
InChIKeySCWFBXZIHMGXJV-UHFFFAOYSA-N
XLogP3.83
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1S,3R)-3-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]cyclopentane-1-carboxylic acid
CID 120675496
N-[1-[4-(cyclopropylcarbamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 46553767
N-[1-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 111661353
N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 78856876
N-[(2R)-1-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 39964519
N-[(2R)-1-[[(1S,2R,3R)-3-ethoxy-2-methoxycyclobutyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 124741877
3-methyl-N-[3-methyl-1-[2-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide
CID 120828073
N-[1-[(3-amino-2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119997662
3-methyl-N-[3-methyl-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 3919452
3-methyl-N-[3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]benzamide
CID 51148319
N-[1-(3-acetamido-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 134019283
3-methyl-N-(3-methylbutan-2-yl)benzamide
CID 18712138

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-ethylcyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[1-[(4-ethylcyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide (CID 112816379) is N-[1-[(4-ethylcyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[1-[(4-ethylcyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[1-[(4-ethylcyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide is CCC1CCC(NC(=O)C(NC(=O)c2cccc(C)c2)C(C)C)CC1.
What is the InChIKey of N-[1-[(4-ethylcyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The InChIKey is SCWFBXZIHMGXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-5-16-9-11-18(12-10-16)22-21(25)19(14(2)3)23-20(24)17-8-6-7-15(4)13-17/h6-8,13-14,16,18-19H,5,9-12H2,1-4H3,(H,22,25)(H,23,24).
What are the key properties of N-[1-[(4-ethylcyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
N-[1-[(4-ethylcyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide has a molecular weight of 344.50 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-ethylcyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 112816379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).