4-chloro-N-[4-[4-(chloromethyl)phenyl]cyclohexyl]-N-propan-2-ylbenzamide

C23H27Cl2NO — CID 19381397

IUPAC4-chloro-N-[4-[4-(chloromethyl)phenyl]cyclohexyl]-N-propan-2-ylbenzamide
SMILESCC(C)N(C(=O)c1ccc(Cl)cc1)C1CCC(c2ccc(CCl)cc2)CC1
InChIInChI=1S/C23H27Cl2NO/c1-16(2)26(23(27)20-7-11-21(25)12-8-20)22-13-9-19(10-14-22)18-5-3-17(15-24)4-6-18/h3-8,11-12,16,19,22H,9-10,13-15H2,1-2H3
InChIKeyMSVRZXZAXDGLKN-UHFFFAOYSA-N
MW404.38 g/mol
LogP6.66
Rot. Bonds5

About 4-chloro-N-[4-[4-(chloromethyl)phenyl]cyclohexyl]-N-propan-2-ylbenzamide

4-chloro-N-[4-[4-(chloromethyl)phenyl]cyclohexyl]-N-propan-2-ylbenzamide (PubChem CID 19381397) has the molecular formula C23H27Cl2NO and a molecular weight of 404.38 g/mol. Its IUPAC name is 4-chloro-N-[4-[4-(chloromethyl)phenyl]cyclohexyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[4-(chloromethyl)phenyl]cyclohexyl]-N-propan-2-ylbenzamide
PubChem CID19381397
Molecular FormulaC23H27Cl2NO
Molecular Weight404.38 g/mol
Exact Mass403.15
IUPAC Name4-chloro-N-[4-[4-(chloromethyl)phenyl]cyclohexyl]-N-propan-2-ylbenzamide
SMILESCC(C)N(C(=O)c1ccc(Cl)cc1)C1CCC(c2ccc(CCl)cc2)CC1
InChIInChI=1S/C23H27Cl2NO/c1-16(2)26(23(27)20-7-11-21(25)12-8-20)22-13-9-19(10-14-22)18-5-3-17(15-24)4-6-18/h3-8,11-12,16,19,22H,9-10,13-15H2,1-2H3
InChIKeyMSVRZXZAXDGLKN-UHFFFAOYSA-N
XLogP6.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.38
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[4-(chloromethyl)phenyl]cyclohexyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-chloro-N-[4-[4-(chloromethyl)phenyl]cyclohexyl]-N-propan-2-ylbenzamide (CID 19381397) is 4-chloro-N-[4-[4-(chloromethyl)phenyl]cyclohexyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-chloro-N-[4-[4-(chloromethyl)phenyl]cyclohexyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-chloro-N-[4-[4-(chloromethyl)phenyl]cyclohexyl]-N-propan-2-ylbenzamide is CC(C)N(C(=O)c1ccc(Cl)cc1)C1CCC(c2ccc(CCl)cc2)CC1.
What is the InChIKey of 4-chloro-N-[4-[4-(chloromethyl)phenyl]cyclohexyl]-N-propan-2-ylbenzamide?
The InChIKey is MSVRZXZAXDGLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2NO/c1-16(2)26(23(27)20-7-11-21(25)12-8-20)22-13-9-19(10-14-22)18-5-3-17(15-24)4-6-18/h3-8,11-12,16,19,22H,9-10,13-15H2,1-2H3.
What are the key properties of 4-chloro-N-[4-[4-(chloromethyl)phenyl]cyclohexyl]-N-propan-2-ylbenzamide?
4-chloro-N-[4-[4-(chloromethyl)phenyl]cyclohexyl]-N-propan-2-ylbenzamide has a molecular weight of 404.38 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[4-(chloromethyl)phenyl]cyclohexyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 19381397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).