4-[[(2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]propanoyl]amino]benzamide

C18H27N3O2 — CID 11939553

IUPAC4-[[(2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]propanoyl]amino]benzamide
SMILESC[C@@H]1[C@H](C)CCC[C@H]1N[C@@H](C)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C18H27N3O2/c1-11-5-4-6-16(12(11)2)20-13(3)18(23)21-15-9-7-14(8-10-15)17(19)22/h7-13,16,20H,4-6H2,1-3H3,(H2,19,22)(H,21,23)/t11-,12-,13+,16-/m1/s1
InChIKeyJZHRQQXKLUJTKT-NFFDBFGFSA-N
MW317.43 g/mol
LogP2.53
Rot. Bonds5

About 4-[[(2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]propanoyl]amino]benzamide

4-[[(2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]propanoyl]amino]benzamide (PubChem CID 11939553) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 4-[[(2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]propanoyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]propanoyl]amino]benzamide
PubChem CID11939553
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name4-[[(2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]propanoyl]amino]benzamide
SMILESC[C@@H]1[C@H](C)CCC[C@H]1N[C@@H](C)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C18H27N3O2/c1-11-5-4-6-16(12(11)2)20-13(3)18(23)21-15-9-7-14(8-10-15)17(19)22/h7-13,16,20H,4-6H2,1-3H3,(H2,19,22)(H,21,23)/t11-,12-,13+,16-/m1/s1
InChIKeyJZHRQQXKLUJTKT-NFFDBFGFSA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[(2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]propanoyl]amino]benzamide with MolForge

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Related Compounds

(2S)-N-(4-acetamidophenyl)-2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]propanamide
CID 11946761
(2S)-N-(4-acetamidophenyl)-2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]propanamide
CID 11946763
(2R)-2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-N-(4-ethylphenyl)propanamide
CID 11939445
2-[(2,3-dimethylcyclohexyl)amino]-N-(3-methylphenyl)propanamide
CID 73147099
(2S)-2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-N-(3-methylphenyl)propanamide
CID 11939515
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]propanamide
CID 11923386
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]propanamide
CID 11923388
(2S)-N-carbamoyl-2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]propanamide
CID 11939503
N-(4-ethylphenyl)-2-[(2-methylcyclohexyl)amino]propanamide
CID 112768865
(2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-N-(2,3,4-trifluorophenyl)propanamide
CID 11939545
(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]propanamide
CID 11923114
2-[(2-methylcyclopropyl)amino]-N-phenylpropanamide
CID 62397765

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]propanoyl]amino]benzamide?
The IUPAC name of 4-[[(2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]propanoyl]amino]benzamide (CID 11939553) is 4-[[(2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]propanoyl]amino]benzamide.
What is the SMILES notation for 4-[[(2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]propanoyl]amino]benzamide?
The canonical SMILES for 4-[[(2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]propanoyl]amino]benzamide is C[C@@H]1[C@H](C)CCC[C@H]1N[C@@H](C)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[(2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]propanoyl]amino]benzamide?
The InChIKey is JZHRQQXKLUJTKT-NFFDBFGFSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-11-5-4-6-16(12(11)2)20-13(3)18(23)21-15-9-7-14(8-10-15)17(19)22/h7-13,16,20H,4-6H2,1-3H3,(H2,19,22)(H,21,23)/t11-,12-,13+,16-/m1/s1.
What are the key properties of 4-[[(2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]propanoyl]amino]benzamide?
4-[[(2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]propanoyl]amino]benzamide has a molecular weight of 317.43 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]propanoyl]amino]benzamide is sourced from PubChem (CID 11939553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).