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

C30H38N4O4 — CID 11569883

IUPACN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]benzamide
SMILESCOCCN1CCC(Oc2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)CC1
InChIInChI=1S/C30H38N4O4/c1-37-22-21-34-19-13-27(14-20-34)38-26-11-9-24(10-12-26)23-5-7-25(8-6-23)28(35)33-30(15-3-2-4-16-30)29(36)32-18-17-31/h5-12,27H,2-4,13-16,18-22H2,1H3,(H,32,36)(H,33,35)
InChIKeyWNPXWVCMSQKVNE-UHFFFAOYSA-N
MW518.66 g/mol
LogP3.92
Rot. Bonds10

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

N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]benzamide (PubChem CID 11569883) has the molecular formula C30H38N4O4 and a molecular weight of 518.66 g/mol. Its IUPAC name is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]benzamide.

Molecular Properties

Compound NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]benzamide
PubChem CID11569883
Molecular FormulaC30H38N4O4
Molecular Weight518.66 g/mol
Exact Mass518.29
IUPAC NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]benzamide
SMILESCOCCN1CCC(Oc2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)CC1
InChIInChI=1S/C30H38N4O4/c1-37-22-21-34-19-13-27(14-20-34)38-26-11-9-24(10-12-26)23-5-7-25(8-6-23)28(35)33-30(15-3-2-4-16-30)29(36)32-18-17-31/h5-12,27H,2-4,13-16,18-22H2,1H3,(H,32,36)(H,33,35)
InChIKeyWNPXWVCMSQKVNE-UHFFFAOYSA-N
XLogP3.92
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]benzamide?
The IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]benzamide (CID 11569883) is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]benzamide.
What is the SMILES notation for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]benzamide?
The canonical SMILES for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]benzamide is COCCN1CCC(Oc2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)CC1.
What is the InChIKey of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]benzamide?
The InChIKey is WNPXWVCMSQKVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O4/c1-37-22-21-34-19-13-27(14-20-34)38-26-11-9-24(10-12-26)23-5-7-25(8-6-23)28(35)33-30(15-3-2-4-16-30)29(36)32-18-17-31/h5-12,27H,2-4,13-16,18-22H2,1H3,(H,32,36)(H,33,35).
What are the key properties of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]benzamide?
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]benzamide has a molecular weight of 518.66 g/mol, XLogP of 3.92, 10 rotatable bonds, 2 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-methoxyethyl)piperidin-4-yl]oxyphenyl]benzamide is sourced from PubChem (CID 11569883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).