2-[2-(dimethylamino)ethylcarbamoylamino]-5-hydroxybenzoic acid

C12H17N3O4 — CID 61405753

IUPAC2-[2-(dimethylamino)ethylcarbamoylamino]-5-hydroxybenzoic acid
SMILESCN(C)CCNC(=O)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C12H17N3O4/c1-15(2)6-5-13-12(19)14-10-4-3-8(16)7-9(10)11(17)18/h3-4,7,16H,5-6H2,1-2H3,(H,17,18)(H2,13,14,19)
InChIKeyXEZRAXDPGZQHLU-UHFFFAOYSA-N
MW267.29 g/mol
LogP0.77
Rot. Bonds5

About 2-[2-(dimethylamino)ethylcarbamoylamino]-5-hydroxybenzoic acid

2-[2-(dimethylamino)ethylcarbamoylamino]-5-hydroxybenzoic acid (PubChem CID 61405753) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethylcarbamoylamino]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethylcarbamoylamino]-5-hydroxybenzoic acid
PubChem CID61405753
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Name2-[2-(dimethylamino)ethylcarbamoylamino]-5-hydroxybenzoic acid
SMILESCN(C)CCNC(=O)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C12H17N3O4/c1-15(2)6-5-13-12(19)14-10-4-3-8(16)7-9(10)11(17)18/h3-4,7,16H,5-6H2,1-2H3,(H,17,18)(H2,13,14,19)
InChIKeyXEZRAXDPGZQHLU-UHFFFAOYSA-N
XLogP0.77
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-5-hydroxybenzoic acid
CID 62636191
2-[2-(dimethylamino)ethylcarbamoylamino]-4,5-difluorobenzoic acid
CID 62866801
2-[3-(dimethylamino)propylcarbamoylamino]-5-methylbenzoic acid
CID 61189901
5-hydroxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid
CID 61406140
2-[(4-amino-4-oxobutyl)carbamoylamino]-5-hydroxybenzoic acid
CID 61406098
1-[2-(dimethylamino)ethyl]-3-(2-hydroxyphenyl)urea
CID 108871524
5-iodo-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid
CID 63111990
2-(3-acetamidopropanoylamino)-5-hydroxybenzoic acid
CID 61405990
1-(3,5-dihydroxyphenyl)-3-[2-(dimethylamino)ethyl]urea
CID 108895532
4-[2-(dimethylamino)ethylcarbamoylamino]-2-fluorobenzoic acid
CID 107795716
1-(2-bromo-4-methylphenyl)-3-[2-(dimethylamino)ethyl]urea
CID 108988244
4-bromo-2-[3-(dimethylamino)propylcarbamoylamino]benzoic acid
CID 61189726

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethylcarbamoylamino]-5-hydroxybenzoic acid?
The IUPAC name of 2-[2-(dimethylamino)ethylcarbamoylamino]-5-hydroxybenzoic acid (CID 61405753) is 2-[2-(dimethylamino)ethylcarbamoylamino]-5-hydroxybenzoic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethylcarbamoylamino]-5-hydroxybenzoic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethylcarbamoylamino]-5-hydroxybenzoic acid is CN(C)CCNC(=O)Nc1ccc(O)cc1C(=O)O.
What is the InChIKey of 2-[2-(dimethylamino)ethylcarbamoylamino]-5-hydroxybenzoic acid?
The InChIKey is XEZRAXDPGZQHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-15(2)6-5-13-12(19)14-10-4-3-8(16)7-9(10)11(17)18/h3-4,7,16H,5-6H2,1-2H3,(H,17,18)(H2,13,14,19).
What are the key properties of 2-[2-(dimethylamino)ethylcarbamoylamino]-5-hydroxybenzoic acid?
2-[2-(dimethylamino)ethylcarbamoylamino]-5-hydroxybenzoic acid has a molecular weight of 267.29 g/mol, XLogP of 0.77, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethylcarbamoylamino]-5-hydroxybenzoic acid is sourced from PubChem (CID 61405753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).