N-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]cyclohexanecarboxamide;hydrochloride

C22H33ClN4O2 — CID 120995374

IUPACN-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]cyclohexanecarboxamide;hydrochloride
SMILESCl.O=C(Nc1cccc(C(=O)N2CCC(N3CCNCC3)C2)c1)C1CCCCC1
InChIInChI=1S/C22H32N4O2.ClH/c27-21(17-5-2-1-3-6-17)24-19-8-4-7-18(15-19)22(28)26-12-9-20(16-26)25-13-10-23-11-14-25;/h4,7-8,15,17,20,23H,1-3,5-6,9-14,16H2,(H,24,27);1H
InChIKeyAZLSCFLWRWZOKN-UHFFFAOYSA-N
MW420.99 g/mol
LogP2.75
Rot. Bonds4

About N-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]cyclohexanecarboxamide;hydrochloride

N-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]cyclohexanecarboxamide;hydrochloride (PubChem CID 120995374) has the molecular formula C22H33ClN4O2 and a molecular weight of 420.99 g/mol. Its IUPAC name is N-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]cyclohexanecarboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]cyclohexanecarboxamide;hydrochloride
PubChem CID120995374
Molecular FormulaC22H33ClN4O2
Molecular Weight420.99 g/mol
Exact Mass420.23
IUPAC NameN-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]cyclohexanecarboxamide;hydrochloride
SMILESCl.O=C(Nc1cccc(C(=O)N2CCC(N3CCNCC3)C2)c1)C1CCCCC1
InChIInChI=1S/C22H32N4O2.ClH/c27-21(17-5-2-1-3-6-17)24-19-8-4-7-18(15-19)22(28)26-12-9-20(16-26)25-13-10-23-11-14-25;/h4,7-8,15,17,20,23H,1-3,5-6,9-14,16H2,(H,24,27);1H
InChIKeyAZLSCFLWRWZOKN-UHFFFAOYSA-N
XLogP2.75
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.99
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3-anilinophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997391
N-methyl-3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzamide;hydrochloride
CID 120995500
N-[3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]cyclohexanecarboxamide;hydrochloride
CID 119541694
(3-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996882
N-[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]cyclopropanecarboxamide
CID 119637482
N-[3-(morpholine-4-carbonyl)phenyl]piperidine-4-carboxamide;hydrochloride
CID 119283240
N-[3-(piperidine-1-carbonyl)phenyl]pyrrolidine-3-carboxamide
CID 119740159
[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120998010
N,N-dimethyl-3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzamide;hydrochloride
CID 120995818
N-[3-(3-hydroxypiperidine-1-carbonyl)phenyl]cyclobutanecarboxamide
CID 110930987
N-[3-(2,3-dimethylpiperazine-1-carbonyl)phenyl]cyclohexanecarboxamide;hydrochloride
CID 120570628
N-[3-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 31611202

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]cyclohexanecarboxamide;hydrochloride?
The IUPAC name of N-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]cyclohexanecarboxamide;hydrochloride (CID 120995374) is N-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]cyclohexanecarboxamide;hydrochloride.
What is the SMILES notation for N-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]cyclohexanecarboxamide;hydrochloride?
The canonical SMILES for N-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]cyclohexanecarboxamide;hydrochloride is Cl.O=C(Nc1cccc(C(=O)N2CCC(N3CCNCC3)C2)c1)C1CCCCC1.
What is the InChIKey of N-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]cyclohexanecarboxamide;hydrochloride?
The InChIKey is AZLSCFLWRWZOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2.ClH/c27-21(17-5-2-1-3-6-17)24-19-8-4-7-18(15-19)22(28)26-12-9-20(16-26)25-13-10-23-11-14-25;/h4,7-8,15,17,20,23H,1-3,5-6,9-14,16H2,(H,24,27);1H.
What are the key properties of N-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]cyclohexanecarboxamide;hydrochloride?
N-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]cyclohexanecarboxamide;hydrochloride has a molecular weight of 420.99 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]cyclohexanecarboxamide;hydrochloride is sourced from PubChem (CID 120995374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).