N-butyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carboxamide;dihydrochloride

C22H38Cl2N4O — CID 134118087

IUPACN-butyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carboxamide;dihydrochloride
SMILESCCCCNC(=O)N1CCCCC1CCN1CCN(c2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C22H36N4O.2ClH/c1-2-3-13-23-22(27)26-14-8-7-11-21(26)12-15-24-16-18-25(19-17-24)20-9-5-4-6-10-20;;/h4-6,9-10,21H,2-3,7-8,11-19H2,1H3,(H,23,27);2*1H
InChIKeyQNBSPOCQACTAPB-UHFFFAOYSA-N
MW445.48 g/mol
LogP4.41
Rot. Bonds7

About N-butyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carboxamide;dihydrochloride

N-butyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carboxamide;dihydrochloride (PubChem CID 134118087) has the molecular formula C22H38Cl2N4O and a molecular weight of 445.48 g/mol. Its IUPAC name is N-butyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-butyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carboxamide;dihydrochloride
PubChem CID134118087
Molecular FormulaC22H38Cl2N4O
Molecular Weight445.48 g/mol
Exact Mass444.24
IUPAC NameN-butyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carboxamide;dihydrochloride
SMILESCCCCNC(=O)N1CCCCC1CCN1CCN(c2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C22H36N4O.2ClH/c1-2-3-13-23-22(27)26-14-8-7-11-21(26)12-15-24-16-18-25(19-17-24)20-9-5-4-6-10-20;;/h4-6,9-10,21H,2-3,7-8,11-19H2,1H3,(H,23,27);2*1H
InChIKeyQNBSPOCQACTAPB-UHFFFAOYSA-N
XLogP4.41
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carboxamide;dihydrochloride
CID 134118089
N-butyl-4-phenylpiperazine-1-carboxamide
CID 3547607
2-[1-(butylcarbamoyl)piperidin-2-yl]acetic acid
CID 61010692
2-[2-(4-methylpiperazin-1-yl)ethyl]-N-(1-phenylcyclopropyl)piperidine-1-carboxamide
CID 121496338
2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-(5-pyrrolidin-1-ylpentyl)carbamate
CID 18789458
phenyl-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone;hydrochloride
CID 52984889
N-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-ethylpiperidine-1-carboxamide
CID 108889482
(2R)-N-[(4-methylphenyl)methyl]-2-(2-pyrrolidin-1-ylethyl)piperidine-1-carboxamide
CID 95728102
N-[(4-methylphenyl)methyl]-2-(2-pyrrolidin-1-ylethyl)piperidine-1-carboxamide
CID 56914375
(2R)-N-butyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 78993815
phenyl-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 29348343
N-[3-oxo-3-[4-(4-phenylpiperazin-1-yl)butylamino]propyl]cyclohexanecarboxamide
CID 86878613

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carboxamide;dihydrochloride?
The IUPAC name of N-butyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carboxamide;dihydrochloride (CID 134118087) is N-butyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carboxamide;dihydrochloride.
What is the SMILES notation for N-butyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carboxamide;dihydrochloride?
The canonical SMILES for N-butyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carboxamide;dihydrochloride is CCCCNC(=O)N1CCCCC1CCN1CCN(c2ccccc2)CC1.Cl.Cl.
What is the InChIKey of N-butyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carboxamide;dihydrochloride?
The InChIKey is QNBSPOCQACTAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O.2ClH/c1-2-3-13-23-22(27)26-14-8-7-11-21(26)12-15-24-16-18-25(19-17-24)20-9-5-4-6-10-20;;/h4-6,9-10,21H,2-3,7-8,11-19H2,1H3,(H,23,27);2*1H.
What are the key properties of N-butyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carboxamide;dihydrochloride?
N-butyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carboxamide;dihydrochloride has a molecular weight of 445.48 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carboxamide;dihydrochloride is sourced from PubChem (CID 134118087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).