N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-piperazin-1-ylphenyl)benzamide

C26H31N5O2 — CID 11503223

IUPACN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-piperazin-1-ylphenyl)benzamide
SMILESN#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(N4CCNCC4)cc3)cc2)CCCCC1
InChIInChI=1S/C26H31N5O2/c27-14-15-29-25(33)26(12-2-1-3-13-26)30-24(32)22-6-4-20(5-7-22)21-8-10-23(11-9-21)31-18-16-28-17-19-31/h4-11,28H,1-3,12-13,15-19H2,(H,29,33)(H,30,32)
InChIKeyZDEDZSBCUXOIBZ-UHFFFAOYSA-N
MW445.57 g/mol
LogP2.84
Rot. Bonds6

About N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-piperazin-1-ylphenyl)benzamide

N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-piperazin-1-ylphenyl)benzamide (PubChem CID 11503223) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-piperazin-1-ylphenyl)benzamide.

Molecular Properties

Compound NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-piperazin-1-ylphenyl)benzamide
PubChem CID11503223
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-piperazin-1-ylphenyl)benzamide
SMILESN#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(N4CCNCC4)cc3)cc2)CCCCC1
InChIInChI=1S/C26H31N5O2/c27-14-15-29-25(33)26(12-2-1-3-13-26)30-24(32)22-6-4-20(5-7-22)21-8-10-23(11-9-21)31-18-16-28-17-19-31/h4-11,28H,1-3,12-13,15-19H2,(H,29,33)(H,30,32)
InChIKeyZDEDZSBCUXOIBZ-UHFFFAOYSA-N
XLogP2.84
TPSA97.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Balicatib
CID 10201696
4-(1,1'-Biphenyl)-2-yl-N-((4-cyanophenyl)methyl)-1-piperazinehexanamide
CID 25107716
Darenzepine
CID 9819661
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-{4-[4-(piperazin-1-yl)phenyl]phenyl}ethyl]amino}pentanamide
CID 11656060
(2R)-N-(cyanomethyl)-4-methyl-2-{3-[4-(piperazin-1-yl)phenyl]phenyl}pentanamide
CID 9908450
N-(cyanomethyl)-4-methyl-2-{3-[4-(piperazin-1-yl)phenyl]phenyl}pentanamide
CID 10200425
(2R)-N-(cyanomethyl)-4-methyl-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}pentanamide
CID 10862359
N-(cyanomethyl)-3-cyclopropyl-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}propanamide
CID 10905508
(4S)-N-(cyanomethyl)-4-methyl-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}hexanamide
CID 10938664
N-(cyanomethyl)-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}pentanamide
CID 10971179
N-(cyanomethyl)-3-cyclobutyl-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}propanamide
CID 10993428
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-{8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-14-yl}acetamide
CID 11202184

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-piperazin-1-ylphenyl)benzamide?
The IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-piperazin-1-ylphenyl)benzamide (CID 11503223) is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-piperazin-1-ylphenyl)benzamide.
What is the SMILES notation for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-piperazin-1-ylphenyl)benzamide?
The canonical SMILES for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-piperazin-1-ylphenyl)benzamide is N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(N4CCNCC4)cc3)cc2)CCCCC1.
What is the InChIKey of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-piperazin-1-ylphenyl)benzamide?
The InChIKey is ZDEDZSBCUXOIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c27-14-15-29-25(33)26(12-2-1-3-13-26)30-24(32)22-6-4-20(5-7-22)21-8-10-23(11-9-21)31-18-16-28-17-19-31/h4-11,28H,1-3,12-13,15-19H2,(H,29,33)(H,30,32).
What are the key properties of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-piperazin-1-ylphenyl)benzamide?
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-piperazin-1-ylphenyl)benzamide has a molecular weight of 445.57 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-piperazin-1-ylphenyl)benzamide is sourced from PubChem (CID 11503223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).