N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-methylbenzoyl)piperidine-3-carboxamide;hydrochloride

C21H24ClN3O4 — CID 119618843

IUPACN-(6-amino-1,3-benzodioxol-5-yl)-1-(4-methylbenzoyl)piperidine-3-carboxamide;hydrochloride
SMILESCc1ccc(C(=O)N2CCCC(C(=O)Nc3cc4c(cc3N)OCO4)C2)cc1.Cl
InChIInChI=1S/C21H23N3O4.ClH/c1-13-4-6-14(7-5-13)21(26)24-8-2-3-15(11-24)20(25)23-17-10-19-18(9-16(17)22)27-12-28-19;/h4-7,9-10,15H,2-3,8,11-12,22H2,1H3,(H,23,25);1H
InChIKeySSKGPNYTACBQJW-UHFFFAOYSA-N
MW417.89 g/mol
LogP3.22
Rot. Bonds3

About N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-methylbenzoyl)piperidine-3-carboxamide;hydrochloride

N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-methylbenzoyl)piperidine-3-carboxamide;hydrochloride (PubChem CID 119618843) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-methylbenzoyl)piperidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)-1-(4-methylbenzoyl)piperidine-3-carboxamide;hydrochloride
PubChem CID119618843
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)-1-(4-methylbenzoyl)piperidine-3-carboxamide;hydrochloride
SMILESCc1ccc(C(=O)N2CCCC(C(=O)Nc3cc4c(cc3N)OCO4)C2)cc1.Cl
InChIInChI=1S/C21H23N3O4.ClH/c1-13-4-6-14(7-5-13)21(26)24-8-2-3-15(11-24)20(25)23-17-10-19-18(9-16(17)22)27-12-28-19;/h4-7,9-10,15H,2-3,8,11-12,22H2,1H3,(H,23,25);1H
InChIKeySSKGPNYTACBQJW-UHFFFAOYSA-N
XLogP3.22
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 53.22
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-benzoylpiperidine-3-carboxamide;hydrochloride
CID 119618964
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
2-[2-[[1-(4-methylbenzoyl)piperidine-3-carbonyl]amino]phenyl]acetic acid
CID 119218307
N-[4-(carbamoylamino)phenyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 55627027
methyl 4,5-dimethoxy-2-[[1-(4-methylbenzoyl)piperidine-3-carbonyl]amino]benzoate
CID 46404099
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 18267750
N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 119618817
N-[3-chloro-2-(dimethylamino)phenyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 46485417
N-(4-iodophenyl)-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 55624039
methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 78919310

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-methylbenzoyl)piperidine-3-carboxamide;hydrochloride?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-methylbenzoyl)piperidine-3-carboxamide;hydrochloride (CID 119618843) is N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-methylbenzoyl)piperidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-methylbenzoyl)piperidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-methylbenzoyl)piperidine-3-carboxamide;hydrochloride is Cc1ccc(C(=O)N2CCCC(C(=O)Nc3cc4c(cc3N)OCO4)C2)cc1.Cl.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-methylbenzoyl)piperidine-3-carboxamide;hydrochloride?
The InChIKey is SSKGPNYTACBQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4.ClH/c1-13-4-6-14(7-5-13)21(26)24-8-2-3-15(11-24)20(25)23-17-10-19-18(9-16(17)22)27-12-28-19;/h4-7,9-10,15H,2-3,8,11-12,22H2,1H3,(H,23,25);1H.
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-methylbenzoyl)piperidine-3-carboxamide;hydrochloride?
N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-methylbenzoyl)piperidine-3-carboxamide;hydrochloride has a molecular weight of 417.89 g/mol, XLogP of 3.22, 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-(4-methylbenzoyl)piperidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119618843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).