N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]benzamide

C29H36N4O4 — CID 11562461

IUPACN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]benzamide
SMILESN#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(OC4CCN(CCO)CC4)cc3)cc2)CCCCC1
InChIInChI=1S/C29H36N4O4/c30-16-17-31-28(36)29(14-2-1-3-15-29)32-27(35)24-6-4-22(5-7-24)23-8-10-25(11-9-23)37-26-12-18-33(19-13-26)20-21-34/h4-11,26,34H,1-3,12-15,17-21H2,(H,31,36)(H,32,35)
InChIKeyARUOKGIJLBMXHU-UHFFFAOYSA-N
MW504.63 g/mol
LogP3.26
Rot. Bonds9

About N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]benzamide

N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]benzamide (PubChem CID 11562461) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]benzamide.

Molecular Properties

Compound NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]benzamide
PubChem CID11562461
Molecular FormulaC29H36N4O4
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]benzamide
SMILESN#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(OC4CCN(CCO)CC4)cc3)cc2)CCCCC1
InChIInChI=1S/C29H36N4O4/c30-16-17-31-28(36)29(14-2-1-3-15-29)32-27(35)24-6-4-22(5-7-24)23-8-10-25(11-9-23)37-26-12-18-33(19-13-26)20-21-34/h4-11,26,34H,1-3,12-15,17-21H2,(H,31,36)(H,32,35)
InChIKeyARUOKGIJLBMXHU-UHFFFAOYSA-N
XLogP3.26
TPSA114.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]benzamide?
The IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]benzamide (CID 11562461) is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]benzamide.
What is the SMILES notation for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]benzamide?
The canonical SMILES for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]benzamide is N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(OC4CCN(CCO)CC4)cc3)cc2)CCCCC1.
What is the InChIKey of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]benzamide?
The InChIKey is ARUOKGIJLBMXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4/c30-16-17-31-28(36)29(14-2-1-3-15-29)32-27(35)24-6-4-22(5-7-24)23-8-10-25(11-9-23)37-26-12-18-33(19-13-26)20-21-34/h4-11,26,34H,1-3,12-15,17-21H2,(H,31,36)(H,32,35).
What are the key properties of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]benzamide?
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]benzamide has a molecular weight of 504.63 g/mol, XLogP of 3.26, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]benzamide is sourced from PubChem (CID 11562461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).