2-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3,6-dimethylbenzoic acid

C16H22N2O3 — CID 103429053

IUPAC2-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(C(=O)NCCN(C)C2CC2)c1C(=O)O
InChIInChI=1S/C16H22N2O3/c1-10-4-5-11(2)14(16(20)21)13(10)15(19)17-8-9-18(3)12-6-7-12/h4-5,12H,6-9H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyGAIZLUQUKNYXDP-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.83
Rot. Bonds6

About 2-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3,6-dimethylbenzoic acid

2-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3,6-dimethylbenzoic acid (PubChem CID 103429053) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3,6-dimethylbenzoic acid
PubChem CID103429053
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(C(=O)NCCN(C)C2CC2)c1C(=O)O
InChIInChI=1S/C16H22N2O3/c1-10-4-5-11(2)14(16(20)21)13(10)15(19)17-8-9-18(3)12-6-7-12/h4-5,12H,6-9H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyGAIZLUQUKNYXDP-UHFFFAOYSA-N
XLogP1.83
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(dimethylamino)butylcarbamoyl]-3,6-dimethylbenzoic acid
CID 103429022
3-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-4-methylbenzamide
CID 62059516
2-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-3-methylbenzamide
CID 62060153
N-[2-[cyclopropyl(methyl)amino]ethyl]-4-fluoro-2-methylbenzamide
CID 112702550
2-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116697089
N-[2-[cyclopropyl(methyl)amino]ethyl]-2-fluoro-4-methylbenzamide
CID 79776956
(E)-3-[5-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79999789
2-chloro-6-[2-[cyclopropyl(methyl)amino]ethylcarbamoylamino]benzoic acid
CID 63723980
N-[2-[cyclopropyl(methyl)amino]ethyl]-2-(methylamino)benzamide
CID 62979065
N-[2-[cyclopropyl(methyl)amino]ethyl]-3-hydroxypyridine-2-carboxamide
CID 55153793
2-(4-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid
CID 106840416
N-[2-(dimethylamino)ethyl]-2,3,6-trimethylbenzamide
CID 171383887

Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3,6-dimethylbenzoic acid?
The IUPAC name of 2-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3,6-dimethylbenzoic acid (CID 103429053) is 2-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3,6-dimethylbenzoic acid.
What is the SMILES notation for 2-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3,6-dimethylbenzoic acid?
The canonical SMILES for 2-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3,6-dimethylbenzoic acid is Cc1ccc(C)c(C(=O)NCCN(C)C2CC2)c1C(=O)O.
What is the InChIKey of 2-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3,6-dimethylbenzoic acid?
The InChIKey is GAIZLUQUKNYXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-10-4-5-11(2)14(16(20)21)13(10)15(19)17-8-9-18(3)12-6-7-12/h4-5,12H,6-9H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 2-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3,6-dimethylbenzoic acid?
2-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3,6-dimethylbenzoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3,6-dimethylbenzoic acid is sourced from PubChem (CID 103429053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).