N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(1-methylpiperidin-3-yl)oxyphenyl]benzamide

C28H34N4O3 — CID 11590993

IUPACN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(1-methylpiperidin-3-yl)oxyphenyl]benzamide
SMILESCN1CCCC(Oc2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)C1
InChIInChI=1S/C28H34N4O3/c1-32-19-5-6-25(20-32)35-24-13-11-22(12-14-24)21-7-9-23(10-8-21)26(33)31-28(15-3-2-4-16-28)27(34)30-18-17-29/h7-14,25H,2-6,15-16,18-20H2,1H3,(H,30,34)(H,31,33)
InChIKeyNWEIXEOPBCOVDD-UHFFFAOYSA-N
MW474.61 g/mol
LogP3.90
Rot. Bonds7

About N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(1-methylpiperidin-3-yl)oxyphenyl]benzamide

N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(1-methylpiperidin-3-yl)oxyphenyl]benzamide (PubChem CID 11590993) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(1-methylpiperidin-3-yl)oxyphenyl]benzamide.

Molecular Properties

Compound NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(1-methylpiperidin-3-yl)oxyphenyl]benzamide
PubChem CID11590993
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(1-methylpiperidin-3-yl)oxyphenyl]benzamide
SMILESCN1CCCC(Oc2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)C1
InChIInChI=1S/C28H34N4O3/c1-32-19-5-6-25(20-32)35-24-13-11-22(12-14-24)21-7-9-23(10-8-21)26(33)31-28(15-3-2-4-16-28)27(34)30-18-17-29/h7-14,25H,2-6,15-16,18-20H2,1H3,(H,30,34)(H,31,33)
InChIKeyNWEIXEOPBCOVDD-UHFFFAOYSA-N
XLogP3.90
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(1-methylpiperidin-3-yl)oxyphenyl]benzamide?
The IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(1-methylpiperidin-3-yl)oxyphenyl]benzamide (CID 11590993) is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(1-methylpiperidin-3-yl)oxyphenyl]benzamide.
What is the SMILES notation for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(1-methylpiperidin-3-yl)oxyphenyl]benzamide?
The canonical SMILES for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(1-methylpiperidin-3-yl)oxyphenyl]benzamide is CN1CCCC(Oc2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)C1.
What is the InChIKey of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(1-methylpiperidin-3-yl)oxyphenyl]benzamide?
The InChIKey is NWEIXEOPBCOVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-32-19-5-6-25(20-32)35-24-13-11-22(12-14-24)21-7-9-23(10-8-21)26(33)31-28(15-3-2-4-16-28)27(34)30-18-17-29/h7-14,25H,2-6,15-16,18-20H2,1H3,(H,30,34)(H,31,33).
What are the key properties of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(1-methylpiperidin-3-yl)oxyphenyl]benzamide?
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(1-methylpiperidin-3-yl)oxyphenyl]benzamide has a molecular weight of 474.61 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(1-methylpiperidin-3-yl)oxyphenyl]benzamide is sourced from PubChem (CID 11590993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).