3-amino-4-[[2-(butylamino)-2-oxoethyl]-ethylamino]benzoic acid

C15H23N3O3 — CID 63119071

IUPAC3-amino-4-[[2-(butylamino)-2-oxoethyl]-ethylamino]benzoic acid
SMILESCCCCNC(=O)CN(CC)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C15H23N3O3/c1-3-5-8-17-14(19)10-18(4-2)13-7-6-11(15(20)21)9-12(13)16/h6-7,9H,3-5,8,10,16H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyGFCORZQYDBXOEP-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.71
Rot. Bonds8

About 3-amino-4-[[2-(butylamino)-2-oxoethyl]-ethylamino]benzoic acid

3-amino-4-[[2-(butylamino)-2-oxoethyl]-ethylamino]benzoic acid (PubChem CID 63119071) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-amino-4-[[2-(butylamino)-2-oxoethyl]-ethylamino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[[2-(butylamino)-2-oxoethyl]-ethylamino]benzoic acid
PubChem CID63119071
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name3-amino-4-[[2-(butylamino)-2-oxoethyl]-ethylamino]benzoic acid
SMILESCCCCNC(=O)CN(CC)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C15H23N3O3/c1-3-5-8-17-14(19)10-18(4-2)13-7-6-11(15(20)21)9-12(13)16/h6-7,9H,3-5,8,10,16H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyGFCORZQYDBXOEP-UHFFFAOYSA-N
XLogP1.71
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(dibutylamino)benzoic acid
CID 22096622
3-amino-4-[ethyl(3-fluoropropyl)amino]benzoic acid
CID 81105948
3-amino-4-[ethyl(2-ethylsulfonylethyl)amino]benzoic acid
CID 63119018
3-chloro-4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]benzoic acid
CID 81152000
2-(2-amino-N-propylanilino)-N-butylacetamide
CID 63230533
3-amino-4-[ethyl(furan-2-ylmethyl)amino]benzoic acid
CID 61421271
3-amino-4-[ethyl(methyl)amino]benzoic acid
CID 60990166
3-amino-4-[bis(2-amino-2-oxoethyl)amino]benzoic acid
CID 55154919
2-(2-amino-N-ethyl-4-methylanilino)-N-ethylacetamide
CID 54987046
3-amino-4-[ethyl-[(4-methylphenyl)methyl]amino]benzoic acid
CID 63119000
3-amino-4-[butyl(ethyl)amino]-N-methylbenzamide
CID 82989107
3-amino-4-[heptyl(methyl)amino]benzoic acid
CID 63117413

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[2-(butylamino)-2-oxoethyl]-ethylamino]benzoic acid?
The IUPAC name of 3-amino-4-[[2-(butylamino)-2-oxoethyl]-ethylamino]benzoic acid (CID 63119071) is 3-amino-4-[[2-(butylamino)-2-oxoethyl]-ethylamino]benzoic acid.
What is the SMILES notation for 3-amino-4-[[2-(butylamino)-2-oxoethyl]-ethylamino]benzoic acid?
The canonical SMILES for 3-amino-4-[[2-(butylamino)-2-oxoethyl]-ethylamino]benzoic acid is CCCCNC(=O)CN(CC)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[[2-(butylamino)-2-oxoethyl]-ethylamino]benzoic acid?
The InChIKey is GFCORZQYDBXOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-3-5-8-17-14(19)10-18(4-2)13-7-6-11(15(20)21)9-12(13)16/h6-7,9H,3-5,8,10,16H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 3-amino-4-[[2-(butylamino)-2-oxoethyl]-ethylamino]benzoic acid?
3-amino-4-[[2-(butylamino)-2-oxoethyl]-ethylamino]benzoic acid has a molecular weight of 293.37 g/mol, XLogP of 1.71, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[2-(butylamino)-2-oxoethyl]-ethylamino]benzoic acid is sourced from PubChem (CID 63119071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).