2-[(3,4-dimethylcyclohexyl)amino]-1,3-benzoxazole-6-carboxylic acid

C16H20N2O3 — CID 116691430

IUPAC2-[(3,4-dimethylcyclohexyl)amino]-1,3-benzoxazole-6-carboxylic acid
SMILESCC1CCC(Nc2nc3ccc(C(=O)O)cc3o2)CC1C
InChIInChI=1S/C16H20N2O3/c1-9-3-5-12(7-10(9)2)17-16-18-13-6-4-11(15(19)20)8-14(13)21-16/h4,6,8-10,12H,3,5,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyKNIPQVQSAWTGAP-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.76
Rot. Bonds3

About 2-[(3,4-dimethylcyclohexyl)amino]-1,3-benzoxazole-6-carboxylic acid

2-[(3,4-dimethylcyclohexyl)amino]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116691430) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[(3,4-dimethylcyclohexyl)amino]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(3,4-dimethylcyclohexyl)amino]-1,3-benzoxazole-6-carboxylic acid
PubChem CID116691430
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-[(3,4-dimethylcyclohexyl)amino]-1,3-benzoxazole-6-carboxylic acid
SMILESCC1CCC(Nc2nc3ccc(C(=O)O)cc3o2)CC1C
InChIInChI=1S/C16H20N2O3/c1-9-3-5-12(7-10(9)2)17-16-18-13-6-4-11(15(19)20)8-14(13)21-16/h4,6,8-10,12H,3,5,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyKNIPQVQSAWTGAP-UHFFFAOYSA-N
XLogP3.76
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-methylcyclopentyl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116691276
2-(oxan-4-ylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116690769
2-[(1,1-dioxothian-4-yl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690777
tert-butyl N-[(1S,3S)-3-[(6-hydroxy-1,3-benzoxazol-2-yl)amino]cyclopentyl]carbamate
CID 171767393
2-[(1-methylcyclopentyl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690826
3-[(3,4-dimethylcyclohexyl)amino]-4-methoxybenzoic acid
CID 64746815
3-[(3,4-dimethylcyclohexyl)carbamoyl]benzoic acid
CID 64742565
2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690721
2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-carboxylic acid
CID 87201759
2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690908
2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid
CID 104967637
2-(2,4-dimethylpiperidin-1-yl)-1,3-benzoxazole-6-carboxylic acid
CID 116691156

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylcyclohexyl)amino]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[(3,4-dimethylcyclohexyl)amino]-1,3-benzoxazole-6-carboxylic acid (CID 116691430) is 2-[(3,4-dimethylcyclohexyl)amino]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[(3,4-dimethylcyclohexyl)amino]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[(3,4-dimethylcyclohexyl)amino]-1,3-benzoxazole-6-carboxylic acid is CC1CCC(Nc2nc3ccc(C(=O)O)cc3o2)CC1C.
What is the InChIKey of 2-[(3,4-dimethylcyclohexyl)amino]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is KNIPQVQSAWTGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-9-3-5-12(7-10(9)2)17-16-18-13-6-4-11(15(19)20)8-14(13)21-16/h4,6,8-10,12H,3,5,7H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(3,4-dimethylcyclohexyl)amino]-1,3-benzoxazole-6-carboxylic acid?
2-[(3,4-dimethylcyclohexyl)amino]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylcyclohexyl)amino]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116691430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).