2-(cyclopropanecarbonylamino)-5-(4-ethylpiperazin-1-yl)benzoic acid

C17H23N3O3 — CID 50782275

IUPAC2-(cyclopropanecarbonylamino)-5-(4-ethylpiperazin-1-yl)benzoic acid
SMILESCCN1CCN(c2ccc(NC(=O)C3CC3)c(C(=O)O)c2)CC1
InChIInChI=1S/C17H23N3O3/c1-2-19-7-9-20(10-8-19)13-5-6-15(14(11-13)17(22)23)18-16(21)12-3-4-12/h5-6,11-12H,2-4,7-10H2,1H3,(H,18,21)(H,22,23)
InChIKeyDMKIRQYRZYNOEP-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.88
Rot. Bonds5

About 2-(cyclopropanecarbonylamino)-5-(4-ethylpiperazin-1-yl)benzoic acid

2-(cyclopropanecarbonylamino)-5-(4-ethylpiperazin-1-yl)benzoic acid (PubChem CID 50782275) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-(cyclopropanecarbonylamino)-5-(4-ethylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-(cyclopropanecarbonylamino)-5-(4-ethylpiperazin-1-yl)benzoic acid
PubChem CID50782275
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name2-(cyclopropanecarbonylamino)-5-(4-ethylpiperazin-1-yl)benzoic acid
SMILESCCN1CCN(c2ccc(NC(=O)C3CC3)c(C(=O)O)c2)CC1
InChIInChI=1S/C17H23N3O3/c1-2-19-7-9-20(10-8-19)13-5-6-15(14(11-13)17(22)23)18-16(21)12-3-4-12/h5-6,11-12H,2-4,7-10H2,1H3,(H,18,21)(H,22,23)
InChIKeyDMKIRQYRZYNOEP-UHFFFAOYSA-N
XLogP1.88
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclobutanecarbonylamino)-5-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid
CID 50782127
5-(4-benzhydrylpiperazin-1-yl)-2-(cyclopropanecarbonylamino)benzoic acid
CID 50782148
5-(4-ethylpiperazin-1-yl)-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 50782098
2-(cyclopropanecarbonylamino)-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 93065765
2-(cyclobutanecarbonylamino)-5-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]benzoic acid
CID 50782508
5-(4-piperidin-1-ylpiperidin-1-yl)-2-(propanoylamino)benzoic acid
CID 50782827
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-1-(furan-3-carbonyl)piperidine-4-carboxamide
CID 35710271
5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(propanoylamino)benzoic acid
CID 50782232
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 55610358
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 56515562
2-[(4-methylbenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid
CID 50782003
2-(cyclopropanecarbonylamino)-5-(dimethylamino)benzoic acid
CID 50782758

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropanecarbonylamino)-5-(4-ethylpiperazin-1-yl)benzoic acid?
The IUPAC name of 2-(cyclopropanecarbonylamino)-5-(4-ethylpiperazin-1-yl)benzoic acid (CID 50782275) is 2-(cyclopropanecarbonylamino)-5-(4-ethylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 2-(cyclopropanecarbonylamino)-5-(4-ethylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 2-(cyclopropanecarbonylamino)-5-(4-ethylpiperazin-1-yl)benzoic acid is CCN1CCN(c2ccc(NC(=O)C3CC3)c(C(=O)O)c2)CC1.
What is the InChIKey of 2-(cyclopropanecarbonylamino)-5-(4-ethylpiperazin-1-yl)benzoic acid?
The InChIKey is DMKIRQYRZYNOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-2-19-7-9-20(10-8-19)13-5-6-15(14(11-13)17(22)23)18-16(21)12-3-4-12/h5-6,11-12H,2-4,7-10H2,1H3,(H,18,21)(H,22,23).
What are the key properties of 2-(cyclopropanecarbonylamino)-5-(4-ethylpiperazin-1-yl)benzoic acid?
2-(cyclopropanecarbonylamino)-5-(4-ethylpiperazin-1-yl)benzoic acid has a molecular weight of 317.39 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropanecarbonylamino)-5-(4-ethylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 50782275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).