4-[4-(4-tert-butylpiperazin-1-yl)phenyl]-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide

C30H39N5O2 — CID 11562424

IUPAC4-[4-(4-tert-butylpiperazin-1-yl)phenyl]-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide
SMILESCC(C)(C)N1CCN(c2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)CC1
InChIInChI=1S/C30H39N5O2/c1-29(2,3)35-21-19-34(20-22-35)26-13-11-24(12-14-26)23-7-9-25(10-8-23)27(36)33-30(15-5-4-6-16-30)28(37)32-18-17-31/h7-14H,4-6,15-16,18-22H2,1-3H3,(H,32,37)(H,33,36)
InChIKeyVVHHYOKLNYKAAP-UHFFFAOYSA-N
MW501.68 g/mol
LogP4.35
Rot. Bonds6

About 4-[4-(4-tert-butylpiperazin-1-yl)phenyl]-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide

4-[4-(4-tert-butylpiperazin-1-yl)phenyl]-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide (PubChem CID 11562424) has the molecular formula C30H39N5O2 and a molecular weight of 501.68 g/mol. Its IUPAC name is 4-[4-(4-tert-butylpiperazin-1-yl)phenyl]-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide.

Molecular Properties

Compound Name4-[4-(4-tert-butylpiperazin-1-yl)phenyl]-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide
PubChem CID11562424
Molecular FormulaC30H39N5O2
Molecular Weight501.68 g/mol
Exact Mass501.31
IUPAC Name4-[4-(4-tert-butylpiperazin-1-yl)phenyl]-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide
SMILESCC(C)(C)N1CCN(c2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)CC1
InChIInChI=1S/C30H39N5O2/c1-29(2,3)35-21-19-34(20-22-35)26-13-11-24(12-14-26)23-7-9-25(10-8-23)27(36)33-30(15-5-4-6-16-30)28(37)32-18-17-31/h7-14H,4-6,15-16,18-22H2,1-3H3,(H,32,37)(H,33,36)
InChIKeyVVHHYOKLNYKAAP-UHFFFAOYSA-N
XLogP4.35
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.68
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Balicatib
CID 10201696
Act-451840
CID 53303762
4-(1,1'-Biphenyl)-2-yl-N-((4-cyanophenyl)methyl)-1-piperazinehexanamide
CID 25107716
Azd-2327
CID 11525765
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-tert-butylpiperazin-1-yl)phenyl]-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide?
The IUPAC name of 4-[4-(4-tert-butylpiperazin-1-yl)phenyl]-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide (CID 11562424) is 4-[4-(4-tert-butylpiperazin-1-yl)phenyl]-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide.
What is the SMILES notation for 4-[4-(4-tert-butylpiperazin-1-yl)phenyl]-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide?
The canonical SMILES for 4-[4-(4-tert-butylpiperazin-1-yl)phenyl]-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide is CC(C)(C)N1CCN(c2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)CC1.
What is the InChIKey of 4-[4-(4-tert-butylpiperazin-1-yl)phenyl]-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide?
The InChIKey is VVHHYOKLNYKAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O2/c1-29(2,3)35-21-19-34(20-22-35)26-13-11-24(12-14-26)23-7-9-25(10-8-23)27(36)33-30(15-5-4-6-16-30)28(37)32-18-17-31/h7-14H,4-6,15-16,18-22H2,1-3H3,(H,32,37)(H,33,36).
What are the key properties of 4-[4-(4-tert-butylpiperazin-1-yl)phenyl]-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide?
4-[4-(4-tert-butylpiperazin-1-yl)phenyl]-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide has a molecular weight of 501.68 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-tert-butylpiperazin-1-yl)phenyl]-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide is sourced from PubChem (CID 11562424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).