4-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid

C13H17N3O4 — CID 61198570

IUPAC4-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)NCC(=O)N(C)C
InChIInChI=1S/C13H17N3O4/c1-8-6-9(12(18)19)4-5-10(8)15-13(20)14-7-11(17)16(2)3/h4-6H,7H2,1-3H3,(H,18,19)(H2,14,15,20)
InChIKeyKYRDSHNTARTJHX-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.90
Rot. Bonds4

About 4-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid

4-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid (PubChem CID 61198570) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid
PubChem CID61198570
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name4-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)NCC(=O)N(C)C
InChIInChI=1S/C13H17N3O4/c1-8-6-9(12(18)19)4-5-10(8)15-13(20)14-7-11(17)16(2)3/h4-6H,7H2,1-3H3,(H,18,19)(H2,14,15,20)
InChIKeyKYRDSHNTARTJHX-UHFFFAOYSA-N
XLogP0.90
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylbenzoic acid
CID 61198572
4-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3-methylbenzoic acid
CID 61198060
3-methyl-4-(propylcarbamoylamino)benzoic acid
CID 28785867
4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-3-methylbenzoic acid
CID 62634462
4-[(2-methoxy-2-methylpropyl)carbamoylamino]-3-methylbenzoic acid
CID 104763986
5-chloro-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 61197814
4-(but-3-enylcarbamoylamino)-3-methylbenzoic acid
CID 113465862
3-methyl-4-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63957941
4-(cyclobutylmethylcarbamoylamino)-3-methylbenzoic acid
CID 61198174
4-(3-ethylpentan-3-ylcarbamoylamino)-3-methylbenzoic acid
CID 65042895
3-methyl-4-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid
CID 62635338
4-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbenzoic acid
CID 60851394

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid (CID 61198570) is 4-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NC(=O)NCC(=O)N(C)C.
What is the InChIKey of 4-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid?
The InChIKey is KYRDSHNTARTJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8-6-9(12(18)19)4-5-10(8)15-13(20)14-7-11(17)16(2)3/h4-6H,7H2,1-3H3,(H,18,19)(H2,14,15,20).
What are the key properties of 4-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid?
4-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid has a molecular weight of 279.30 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid is sourced from PubChem (CID 61198570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).