3-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N,4-dimethylbenzamide

C18H27N3O2 — CID 146143095

IUPAC3-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(NC(=O)[C@@H](N)CC2CCCCC2)c1
InChIInChI=1S/C18H27N3O2/c1-12-8-9-14(17(22)20-2)11-16(12)21-18(23)15(19)10-13-6-4-3-5-7-13/h8-9,11,13,15H,3-7,10,19H2,1-2H3,(H,20,22)(H,21,23)/t15-/m0/s1
InChIKeyAUDGJOUGPBPRJK-HNNXBMFYSA-N
MW317.43 g/mol
LogP2.59
Rot. Bonds5

About 3-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N,4-dimethylbenzamide

3-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N,4-dimethylbenzamide (PubChem CID 146143095) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N,4-dimethylbenzamide
PubChem CID146143095
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name3-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(NC(=O)[C@@H](N)CC2CCCCC2)c1
InChIInChI=1S/C18H27N3O2/c1-12-8-9-14(17(22)20-2)11-16(12)21-18(23)15(19)10-13-6-4-3-5-7-13/h8-9,11,13,15H,3-7,10,19H2,1-2H3,(H,20,22)(H,21,23)/t15-/m0/s1
InChIKeyAUDGJOUGPBPRJK-HNNXBMFYSA-N
XLogP2.59
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2S)-2-amino-4-methylpentanoyl]amino]-N,4-dimethylbenzamide
CID 61179907
3-(cycloheptylamino)-N,4-dimethylbenzamide
CID 43726864
3-[(2-amino-3-methylpentanoyl)amino]-N,4-dimethylbenzamide
CID 43711952
N-(5-amino-2-methylphenyl)-3-cyclohexyl-2-methylpropanamide
CID 120569231
3-(3-aminobutanoylamino)-N,4-dimethylbenzamide
CID 60843540
3-[(3-aminocyclohexanecarbonyl)amino]-N,4-dimethylbenzamide
CID 63044315
3-[(2-aminoacetyl)amino]-N,4-dimethylbenzamide
CID 43711940
(3R)-3-amino-4-cyclohexyl-2-hydroxy-N-(2-methylphenyl)butanamide
CID 70065939
3-[[(2S)-2-aminopropanoyl]amino]-N-cyclopropyl-4-methylbenzamide;hydrochloride
CID 119283992
(2S)-2-amino-3-cyclohexyl-N-[3-[2-(methylamino)-2-oxoethyl]phenyl]propanamide
CID 166276680
3-(5-hydroxypentanoylamino)-N,4-dimethylbenzamide
CID 79199583
3-[(4-aminocyclohexyl)amino]-N,4-dimethylbenzamide
CID 79730916

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N,4-dimethylbenzamide?
The IUPAC name of 3-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N,4-dimethylbenzamide (CID 146143095) is 3-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N,4-dimethylbenzamide.
What is the SMILES notation for 3-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N,4-dimethylbenzamide?
The canonical SMILES for 3-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N,4-dimethylbenzamide is CNC(=O)c1ccc(C)c(NC(=O)[C@@H](N)CC2CCCCC2)c1.
What is the InChIKey of 3-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N,4-dimethylbenzamide?
The InChIKey is AUDGJOUGPBPRJK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-12-8-9-14(17(22)20-2)11-16(12)21-18(23)15(19)10-13-6-4-3-5-7-13/h8-9,11,13,15H,3-7,10,19H2,1-2H3,(H,20,22)(H,21,23)/t15-/m0/s1.
What are the key properties of 3-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N,4-dimethylbenzamide?
3-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N,4-dimethylbenzamide has a molecular weight of 317.43 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N,4-dimethylbenzamide is sourced from PubChem (CID 146143095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).