3-[[2-(1-aminocyclohexyl)acetyl]amino]-2-methylbenzoic acid

C16H22N2O3 — CID 64683801

IUPAC3-[[2-(1-aminocyclohexyl)acetyl]amino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)CC2(N)CCCCC2)cccc1C(=O)O
InChIInChI=1S/C16H22N2O3/c1-11-12(15(20)21)6-5-7-13(11)18-14(19)10-16(17)8-3-2-4-9-16/h5-7H,2-4,8-10,17H2,1H3,(H,18,19)(H,20,21)
InChIKeyKOMQAFRUXUYGJF-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.68
Rot. Bonds4

About 3-[[2-(1-aminocyclohexyl)acetyl]amino]-2-methylbenzoic acid

3-[[2-(1-aminocyclohexyl)acetyl]amino]-2-methylbenzoic acid (PubChem CID 64683801) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[[2-(1-aminocyclohexyl)acetyl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-(1-aminocyclohexyl)acetyl]amino]-2-methylbenzoic acid
PubChem CID64683801
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[[2-(1-aminocyclohexyl)acetyl]amino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)CC2(N)CCCCC2)cccc1C(=O)O
InChIInChI=1S/C16H22N2O3/c1-11-12(15(20)21)6-5-7-13(11)18-14(19)10-16(17)8-3-2-4-9-16/h5-7H,2-4,8-10,17H2,1H3,(H,18,19)(H,20,21)
InChIKeyKOMQAFRUXUYGJF-UHFFFAOYSA-N
XLogP2.68
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-aminocyclopentyl)-N-(3-chloro-2-methylphenyl)acetamide
CID 64686310
2-[[2-(1-aminocyclopentyl)acetyl]amino]-6-methylbenzoic acid
CID 64676889
3-[(2-carboxyacetyl)amino]-2-methylbenzoic acid
CID 62231492
ethyl 2-[[2-(1-aminocyclobutyl)acetyl]amino]benzoate
CID 79854988
4-[[2-(1-aminocyclopentyl)acetyl]amino]-2-methylbenzoic acid
CID 64676821
2-(1-aminocyclohexyl)-N-(2-methoxyphenyl)acetamide
CID 64685514
2-(1-hydroxycyclohexyl)-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 111332036
3-[(2-bromoacetyl)amino]-2-methylbenzoic acid
CID 63679679
2-[[2-(1-aminocyclopentyl)acetyl]amino]-5-fluorobenzoic acid
CID 64677158
2-(1-aminocyclopentyl)-N-(2-fluorophenyl)acetamide
CID 64685138
2-methyl-3-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 60842887
2-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]benzoic acid
CID 65242547

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-aminocyclohexyl)acetyl]amino]-2-methylbenzoic acid?
The IUPAC name of 3-[[2-(1-aminocyclohexyl)acetyl]amino]-2-methylbenzoic acid (CID 64683801) is 3-[[2-(1-aminocyclohexyl)acetyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[2-(1-aminocyclohexyl)acetyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[2-(1-aminocyclohexyl)acetyl]amino]-2-methylbenzoic acid is Cc1c(NC(=O)CC2(N)CCCCC2)cccc1C(=O)O.
What is the InChIKey of 3-[[2-(1-aminocyclohexyl)acetyl]amino]-2-methylbenzoic acid?
The InChIKey is KOMQAFRUXUYGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11-12(15(20)21)6-5-7-13(11)18-14(19)10-16(17)8-3-2-4-9-16/h5-7H,2-4,8-10,17H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[[2-(1-aminocyclohexyl)acetyl]amino]-2-methylbenzoic acid?
3-[[2-(1-aminocyclohexyl)acetyl]amino]-2-methylbenzoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-aminocyclohexyl)acetyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 64683801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).