N-(6-amino-1,3-benzodioxol-5-yl)-1-benzoylpiperidine-3-carboxamide;hydrochloride

C20H22ClN3O4 — CID 119618964

IUPACN-(6-amino-1,3-benzodioxol-5-yl)-1-benzoylpiperidine-3-carboxamide;hydrochloride
SMILESCl.Nc1cc2c(cc1NC(=O)C1CCCN(C(=O)c3ccccc3)C1)OCO2
InChIInChI=1S/C20H21N3O4.ClH/c21-15-9-17-18(27-12-26-17)10-16(15)22-19(24)14-7-4-8-23(11-14)20(25)13-5-2-1-3-6-13;/h1-3,5-6,9-10,14H,4,7-8,11-12,21H2,(H,22,24);1H
InChIKeyUAENONNVXQIAGR-UHFFFAOYSA-N
MW403.87 g/mol
LogP2.91
Rot. Bonds3

About N-(6-amino-1,3-benzodioxol-5-yl)-1-benzoylpiperidine-3-carboxamide;hydrochloride

N-(6-amino-1,3-benzodioxol-5-yl)-1-benzoylpiperidine-3-carboxamide;hydrochloride (PubChem CID 119618964) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is N-(6-amino-1,3-benzodioxol-5-yl)-1-benzoylpiperidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)-1-benzoylpiperidine-3-carboxamide;hydrochloride
PubChem CID119618964
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)-1-benzoylpiperidine-3-carboxamide;hydrochloride
SMILESCl.Nc1cc2c(cc1NC(=O)C1CCCN(C(=O)c3ccccc3)C1)OCO2
InChIInChI=1S/C20H21N3O4.ClH/c21-15-9-17-18(27-12-26-17)10-16(15)22-19(24)14-7-4-8-23(11-14)20(25)13-5-2-1-3-6-13;/h1-3,5-6,9-10,14H,4,7-8,11-12,21H2,(H,22,24);1H
InChIKeyUAENONNVXQIAGR-UHFFFAOYSA-N
XLogP2.91
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 52.91
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

N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119617969
N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-methylbenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119618843
N-(6-amino-1,3-benzodioxol-5-yl)-1-(2-methylbutanoyl)piperidine-3-carboxamide;hydrochloride
CID 119618169
N-(2-aminophenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119422003
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 18267750
N-(6-amino-3-pyridinyl)-1-benzoylpiperidine-3-carboxamide
CID 119516397
N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 46557481
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptanecarboxamide
CID 62585586
2-[2-[[1-(4-methylbenzoyl)piperidine-3-carbonyl]amino]phenyl]acetic acid
CID 119218307
3-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 42925498
3-N-(2-aminophenyl)-1-N-phenylpiperidine-1,3-dicarboxamide;hydrochloride
CID 119422273
(2S)-2-[(1-benzoylpiperidine-3-carbonyl)amino]propanoic acid
CID 119238223

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-1-benzoylpiperidine-3-carboxamide;hydrochloride?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-1-benzoylpiperidine-3-carboxamide;hydrochloride (CID 119618964) is N-(6-amino-1,3-benzodioxol-5-yl)-1-benzoylpiperidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)-1-benzoylpiperidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)-1-benzoylpiperidine-3-carboxamide;hydrochloride is Cl.Nc1cc2c(cc1NC(=O)C1CCCN(C(=O)c3ccccc3)C1)OCO2.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)-1-benzoylpiperidine-3-carboxamide;hydrochloride?
The InChIKey is UAENONNVXQIAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4.ClH/c21-15-9-17-18(27-12-26-17)10-16(15)22-19(24)14-7-4-8-23(11-14)20(25)13-5-2-1-3-6-13;/h1-3,5-6,9-10,14H,4,7-8,11-12,21H2,(H,22,24);1H.
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)-1-benzoylpiperidine-3-carboxamide;hydrochloride?
N-(6-amino-1,3-benzodioxol-5-yl)-1-benzoylpiperidine-3-carboxamide;hydrochloride has a molecular weight of 403.87 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzodioxol-5-yl)-1-benzoylpiperidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119618964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).