2-[(4-ethylpiperazine-1-carbonyl)-methylamino]benzoic acid

C15H21N3O3 — CID 61190596

IUPAC2-[(4-ethylpiperazine-1-carbonyl)-methylamino]benzoic acid
SMILESCCN1CCN(C(=O)N(C)c2ccccc2C(=O)O)CC1
InChIInChI=1S/C15H21N3O3/c1-3-17-8-10-18(11-9-17)15(21)16(2)13-7-5-4-6-12(13)14(19)20/h4-7H,3,8-11H2,1-2H3,(H,19,20)
InChIKeyCTXIHAOYWFAADL-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.58
Rot. Bonds3

About 2-[(4-ethylpiperazine-1-carbonyl)-methylamino]benzoic acid

2-[(4-ethylpiperazine-1-carbonyl)-methylamino]benzoic acid (PubChem CID 61190596) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[(4-ethylpiperazine-1-carbonyl)-methylamino]benzoic acid.

Molecular Properties

Compound Name2-[(4-ethylpiperazine-1-carbonyl)-methylamino]benzoic acid
PubChem CID61190596
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-[(4-ethylpiperazine-1-carbonyl)-methylamino]benzoic acid
SMILESCCN1CCN(C(=O)N(C)c2ccccc2C(=O)O)CC1
InChIInChI=1S/C15H21N3O3/c1-3-17-8-10-18(11-9-17)15(21)16(2)13-7-5-4-6-12(13)14(19)20/h4-7H,3,8-11H2,1-2H3,(H,19,20)
InChIKeyCTXIHAOYWFAADL-UHFFFAOYSA-N
XLogP1.58
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl-(4-methylpiperazine-1-carbonyl)amino]benzoic acid
CID 61186798
2-[(4,4-dimethylpiperidine-1-carbonyl)-methylamino]benzoic acid
CID 62932565
2-[methyl(1,4-oxazepane-4-carbonyl)amino]benzoic acid
CID 62968689
2-[3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl(methyl)amino]benzoic acid
CID 115560837
N-benzyl-N,4-diethylpiperazine-1-carboxamide
CID 108988476
2-[carboxy(methyl)amino]benzoic acid
CID 54515351
methyl 2-[azepane-1-carbonyl(methyl)amino]benzoate
CID 79157661
2-[methyl(2-methylpropanoyl)amino]benzoic acid
CID 16770720
1-(4-ethylpiperazin-1-yl)-2,2-diphenylethanone
CID 2303179
N-benzyl-2-(4-ethylpiperazin-1-yl)-N-methyl-2-oxoacetamide
CID 108518814
2-[methyl-(2-piperazin-1-ylacetyl)amino]benzoic acid
CID 61158983
2-[2,2-dimethylbutanoyl(methyl)amino]benzoic acid
CID 55102859

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylpiperazine-1-carbonyl)-methylamino]benzoic acid?
The IUPAC name of 2-[(4-ethylpiperazine-1-carbonyl)-methylamino]benzoic acid (CID 61190596) is 2-[(4-ethylpiperazine-1-carbonyl)-methylamino]benzoic acid.
What is the SMILES notation for 2-[(4-ethylpiperazine-1-carbonyl)-methylamino]benzoic acid?
The canonical SMILES for 2-[(4-ethylpiperazine-1-carbonyl)-methylamino]benzoic acid is CCN1CCN(C(=O)N(C)c2ccccc2C(=O)O)CC1.
What is the InChIKey of 2-[(4-ethylpiperazine-1-carbonyl)-methylamino]benzoic acid?
The InChIKey is CTXIHAOYWFAADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-3-17-8-10-18(11-9-17)15(21)16(2)13-7-5-4-6-12(13)14(19)20/h4-7H,3,8-11H2,1-2H3,(H,19,20).
What are the key properties of 2-[(4-ethylpiperazine-1-carbonyl)-methylamino]benzoic acid?
2-[(4-ethylpiperazine-1-carbonyl)-methylamino]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylpiperazine-1-carbonyl)-methylamino]benzoic acid is sourced from PubChem (CID 61190596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).