ethyl 1-[4-[(3-aminobenzoyl)amino]benzoyl]piperidine-4-carboxylate;hydrochloride

C22H26ClN3O4 — CID 119797292

IUPACethyl 1-[4-[(3-aminobenzoyl)amino]benzoyl]piperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(NC(=O)c3cccc(N)c3)cc2)CC1.Cl
InChIInChI=1S/C22H25N3O4.ClH/c1-2-29-22(28)16-10-12-25(13-11-16)21(27)15-6-8-19(9-7-15)24-20(26)17-4-3-5-18(23)14-17;/h3-9,14,16H,2,10-13,23H2,1H3,(H,24,26);1H
InChIKeyPDBWBOUJHNLDCJ-UHFFFAOYSA-N
MW431.92 g/mol
LogP3.36
Rot. Bonds5

About ethyl 1-[4-[(3-aminobenzoyl)amino]benzoyl]piperidine-4-carboxylate;hydrochloride

ethyl 1-[4-[(3-aminobenzoyl)amino]benzoyl]piperidine-4-carboxylate;hydrochloride (PubChem CID 119797292) has the molecular formula C22H26ClN3O4 and a molecular weight of 431.92 g/mol. Its IUPAC name is ethyl 1-[4-[(3-aminobenzoyl)amino]benzoyl]piperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-[4-[(3-aminobenzoyl)amino]benzoyl]piperidine-4-carboxylate;hydrochloride
PubChem CID119797292
Molecular FormulaC22H26ClN3O4
Molecular Weight431.92 g/mol
Exact Mass431.16
IUPAC Nameethyl 1-[4-[(3-aminobenzoyl)amino]benzoyl]piperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(NC(=O)c3cccc(N)c3)cc2)CC1.Cl
InChIInChI=1S/C22H25N3O4.ClH/c1-2-29-22(28)16-10-12-25(13-11-16)21(27)15-6-8-19(9-7-15)24-20(26)17-4-3-5-18(23)14-17;/h3-9,14,16H,2,10-13,23H2,1H3,(H,24,26);1H
InChIKeyPDBWBOUJHNLDCJ-UHFFFAOYSA-N
XLogP3.36
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 6939897
ethyl 1-[4-(furan-2-carbonylamino)benzoyl]piperidine-4-carboxylate
CID 27555217
ethyl 1-[4-[[2-(2-methoxyethylamino)acetyl]amino]benzoyl]piperidine-4-carboxylate
CID 119797301
ethyl 1-[4-[(3-aminocyclopentanecarbonyl)amino]benzoyl]piperidine-4-carboxylate;hydrochloride
CID 119797282
3-amino-N-[4-(2-methylpiperidine-1-carbonyl)phenyl]benzamide;hydrochloride
CID 119712991
3-ethoxy-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 17196395
3-amino-N-[1-(4-methylbenzoyl)piperidin-4-yl]benzamide;hydrochloride
CID 119770082
1-(3-aminobenzoyl)-N-(4-fluorophenyl)piperidine-4-carboxamide;hydrochloride
CID 119768112
ethyl 1-[3-(chloromethyl)benzoyl]piperidine-4-carboxylate
CID 43156402
ethyl 1-(3-pyrrol-1-ylbenzoyl)piperidine-4-carboxylate
CID 35512692
ethyl 1-(3-acetyloxybenzoyl)piperidine-4-carboxylate
CID 6457246
1-[4-[(3-chlorobenzoyl)amino]benzoyl]piperidine-4-carboxylic acid
CID 119250693

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(3-aminobenzoyl)amino]benzoyl]piperidine-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-[4-[(3-aminobenzoyl)amino]benzoyl]piperidine-4-carboxylate;hydrochloride (CID 119797292) is ethyl 1-[4-[(3-aminobenzoyl)amino]benzoyl]piperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-[4-[(3-aminobenzoyl)amino]benzoyl]piperidine-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-[4-[(3-aminobenzoyl)amino]benzoyl]piperidine-4-carboxylate;hydrochloride is CCOC(=O)C1CCN(C(=O)c2ccc(NC(=O)c3cccc(N)c3)cc2)CC1.Cl.
What is the InChIKey of ethyl 1-[4-[(3-aminobenzoyl)amino]benzoyl]piperidine-4-carboxylate;hydrochloride?
The InChIKey is PDBWBOUJHNLDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4.ClH/c1-2-29-22(28)16-10-12-25(13-11-16)21(27)15-6-8-19(9-7-15)24-20(26)17-4-3-5-18(23)14-17;/h3-9,14,16H,2,10-13,23H2,1H3,(H,24,26);1H.
What are the key properties of ethyl 1-[4-[(3-aminobenzoyl)amino]benzoyl]piperidine-4-carboxylate;hydrochloride?
ethyl 1-[4-[(3-aminobenzoyl)amino]benzoyl]piperidine-4-carboxylate;hydrochloride has a molecular weight of 431.92 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(3-aminobenzoyl)amino]benzoyl]piperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 119797292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).