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

C31H41N5O2 — CID 11562607

IUPAC4-[4-[4-(tert-butylamino)piperidin-1-yl]phenyl]-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide
SMILESCC(C)(C)NC1CCN(c2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)CC1
InChIInChI=1S/C31H41N5O2/c1-30(2,3)34-26-15-21-36(22-16-26)27-13-11-24(12-14-27)23-7-9-25(10-8-23)28(37)35-31(17-5-4-6-18-31)29(38)33-20-19-32/h7-14,26,34H,4-6,15-18,20-22H2,1-3H3,(H,33,38)(H,35,37)
InChIKeyQYEUDSXPORTFRD-UHFFFAOYSA-N
MW515.70 g/mol
LogP4.78
Rot. Bonds7

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

4-[4-[4-(tert-butylamino)piperidin-1-yl]phenyl]-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide (PubChem CID 11562607) has the molecular formula C31H41N5O2 and a molecular weight of 515.70 g/mol. Its IUPAC name is 4-[4-[4-(tert-butylamino)piperidin-1-yl]phenyl]-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide.

Molecular Properties

Compound Name4-[4-[4-(tert-butylamino)piperidin-1-yl]phenyl]-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide
PubChem CID11562607
Molecular FormulaC31H41N5O2
Molecular Weight515.70 g/mol
Exact Mass515.33
IUPAC Name4-[4-[4-(tert-butylamino)piperidin-1-yl]phenyl]-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide
SMILESCC(C)(C)NC1CCN(c2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)CC1
InChIInChI=1S/C31H41N5O2/c1-30(2,3)34-26-15-21-36(22-16-26)27-13-11-24(12-14-27)23-7-9-25(10-8-23)28(37)35-31(17-5-4-6-18-31)29(38)33-20-19-32/h7-14,26,34H,4-6,15-18,20-22H2,1-3H3,(H,33,38)(H,35,37)
InChIKeyQYEUDSXPORTFRD-UHFFFAOYSA-N
XLogP4.78
TPSA97.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.70
LogP ≤ 54.78
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
1-(4-((3-Fluorophenyl)amino)-1-piperidinyl)-2-(4-(((3S)-3-methyl-1-piperazinyl)methyl)phenyl)ethanone
CID 15984937
Act-451840
CID 53303762
Azd-2327
CID 11525765
(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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(tert-butylamino)piperidin-1-yl]phenyl]-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide?
The IUPAC name of 4-[4-[4-(tert-butylamino)piperidin-1-yl]phenyl]-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide (CID 11562607) is 4-[4-[4-(tert-butylamino)piperidin-1-yl]phenyl]-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide.
What is the SMILES notation for 4-[4-[4-(tert-butylamino)piperidin-1-yl]phenyl]-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide?
The canonical SMILES for 4-[4-[4-(tert-butylamino)piperidin-1-yl]phenyl]-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide is CC(C)(C)NC1CCN(c2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)CC1.
What is the InChIKey of 4-[4-[4-(tert-butylamino)piperidin-1-yl]phenyl]-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide?
The InChIKey is QYEUDSXPORTFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O2/c1-30(2,3)34-26-15-21-36(22-16-26)27-13-11-24(12-14-27)23-7-9-25(10-8-23)28(37)35-31(17-5-4-6-18-31)29(38)33-20-19-32/h7-14,26,34H,4-6,15-18,20-22H2,1-3H3,(H,33,38)(H,35,37).
What are the key properties of 4-[4-[4-(tert-butylamino)piperidin-1-yl]phenyl]-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide?
4-[4-[4-(tert-butylamino)piperidin-1-yl]phenyl]-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide has a molecular weight of 515.70 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(tert-butylamino)piperidin-1-yl]phenyl]-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide is sourced from PubChem (CID 11562607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).