4-chloro-N-[4-[4-[[3-cyanopropyl(methyl)amino]methyl]phenyl]cyclohexyl]-N-methylbenzamide

C26H32ClN3O — CID 22076296

IUPAC4-chloro-N-[4-[4-[[3-cyanopropyl(methyl)amino]methyl]phenyl]cyclohexyl]-N-methylbenzamide
SMILESCN(CCCC#N)Cc1ccc(C2CCC(N(C)C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C26H32ClN3O/c1-29(18-4-3-17-28)19-20-5-7-21(8-6-20)22-11-15-25(16-12-22)30(2)26(31)23-9-13-24(27)14-10-23/h5-10,13-14,22,25H,3-4,11-12,15-16,18-19H2,1-2H3
InChIKeyXZGZOCMBBVYOQJ-UHFFFAOYSA-N
MW438.02 g/mol
LogP5.87
Rot. Bonds8

About 4-chloro-N-[4-[4-[[3-cyanopropyl(methyl)amino]methyl]phenyl]cyclohexyl]-N-methylbenzamide

4-chloro-N-[4-[4-[[3-cyanopropyl(methyl)amino]methyl]phenyl]cyclohexyl]-N-methylbenzamide (PubChem CID 22076296) has the molecular formula C26H32ClN3O and a molecular weight of 438.02 g/mol. Its IUPAC name is 4-chloro-N-[4-[4-[[3-cyanopropyl(methyl)amino]methyl]phenyl]cyclohexyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[4-[[3-cyanopropyl(methyl)amino]methyl]phenyl]cyclohexyl]-N-methylbenzamide
PubChem CID22076296
Molecular FormulaC26H32ClN3O
Molecular Weight438.02 g/mol
Exact Mass437.22
IUPAC Name4-chloro-N-[4-[4-[[3-cyanopropyl(methyl)amino]methyl]phenyl]cyclohexyl]-N-methylbenzamide
SMILESCN(CCCC#N)Cc1ccc(C2CCC(N(C)C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C26H32ClN3O/c1-29(18-4-3-17-28)19-20-5-7-21(8-6-20)22-11-15-25(16-12-22)30(2)26(31)23-9-13-24(27)14-10-23/h5-10,13-14,22,25H,3-4,11-12,15-16,18-19H2,1-2H3
InChIKeyXZGZOCMBBVYOQJ-UHFFFAOYSA-N
XLogP5.87
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.02
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[4-[[3-cyanopropyl(methyl)amino]methyl]phenyl]cyclohexyl]-N-methylbenzamide?
The IUPAC name of 4-chloro-N-[4-[4-[[3-cyanopropyl(methyl)amino]methyl]phenyl]cyclohexyl]-N-methylbenzamide (CID 22076296) is 4-chloro-N-[4-[4-[[3-cyanopropyl(methyl)amino]methyl]phenyl]cyclohexyl]-N-methylbenzamide.
What is the SMILES notation for 4-chloro-N-[4-[4-[[3-cyanopropyl(methyl)amino]methyl]phenyl]cyclohexyl]-N-methylbenzamide?
The canonical SMILES for 4-chloro-N-[4-[4-[[3-cyanopropyl(methyl)amino]methyl]phenyl]cyclohexyl]-N-methylbenzamide is CN(CCCC#N)Cc1ccc(C2CCC(N(C)C(=O)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 4-chloro-N-[4-[4-[[3-cyanopropyl(methyl)amino]methyl]phenyl]cyclohexyl]-N-methylbenzamide?
The InChIKey is XZGZOCMBBVYOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O/c1-29(18-4-3-17-28)19-20-5-7-21(8-6-20)22-11-15-25(16-12-22)30(2)26(31)23-9-13-24(27)14-10-23/h5-10,13-14,22,25H,3-4,11-12,15-16,18-19H2,1-2H3.
What are the key properties of 4-chloro-N-[4-[4-[[3-cyanopropyl(methyl)amino]methyl]phenyl]cyclohexyl]-N-methylbenzamide?
4-chloro-N-[4-[4-[[3-cyanopropyl(methyl)amino]methyl]phenyl]cyclohexyl]-N-methylbenzamide has a molecular weight of 438.02 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[4-[[3-cyanopropyl(methyl)amino]methyl]phenyl]cyclohexyl]-N-methylbenzamide is sourced from PubChem (CID 22076296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).