4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-3-methylbenzoic acid

C14H21N3O3 — CID 62634462

IUPAC4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-3-methylbenzoic acid
SMILESCCN(C)CCNC(=O)Nc1ccc(C(=O)O)cc1C
InChIInChI=1S/C14H21N3O3/c1-4-17(3)8-7-15-14(20)16-12-6-5-11(13(18)19)9-10(12)2/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)(H2,15,16,20)
InChIKeyOTQNAUJVXAAHJI-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.77
Rot. Bonds6

About 4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-3-methylbenzoic acid

4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-3-methylbenzoic acid (PubChem CID 62634462) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-3-methylbenzoic acid
PubChem CID62634462
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-3-methylbenzoic acid
SMILESCCN(C)CCNC(=O)Nc1ccc(C(=O)O)cc1C
InChIInChI=1S/C14H21N3O3/c1-4-17(3)8-7-15-14(20)16-12-6-5-11(13(18)19)9-10(12)2/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)(H2,15,16,20)
InChIKeyOTQNAUJVXAAHJI-UHFFFAOYSA-N
XLogP1.77
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-(propylcarbamoylamino)benzoic acid
CID 28785867
4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]benzoic acid
CID 55097595
2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-5-hydroxybenzoic acid
CID 62636191
4-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid
CID 61198570
4-(but-3-enylcarbamoylamino)-3-methylbenzoic acid
CID 113465862
3-methyl-4-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63957941
3-methyl-4-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid
CID 62635338
4-(3-ethylpentan-3-ylcarbamoylamino)-3-methylbenzoic acid
CID 65042895
4-(2-imidazol-1-ylethylcarbamoylamino)-3-methylbenzoic acid
CID 61461928
5-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-2,4-difluorobenzoic acid
CID 62635151
5-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-2,3-dimethylbenzoic acid
CID 63022456
4-[(2-methoxy-2-methylpropyl)carbamoylamino]-3-methylbenzoic acid
CID 104763986

Frequently Asked Questions

What is the IUPAC name of 4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-3-methylbenzoic acid (CID 62634462) is 4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-3-methylbenzoic acid is CCN(C)CCNC(=O)Nc1ccc(C(=O)O)cc1C.
What is the InChIKey of 4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-3-methylbenzoic acid?
The InChIKey is OTQNAUJVXAAHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-4-17(3)8-7-15-14(20)16-12-6-5-11(13(18)19)9-10(12)2/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)(H2,15,16,20).
What are the key properties of 4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-3-methylbenzoic acid?
4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-3-methylbenzoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-3-methylbenzoic acid is sourced from PubChem (CID 62634462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).