4-chloro-N-cyclohexyl-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]benzamide

C30H41ClN2O2 — CID 22076287

IUPAC4-chloro-N-cyclohexyl-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]benzamide
SMILESCN(CCCO)Cc1ccc(C2CCC(N(C(=O)c3ccc(Cl)cc3)C3CCCCC3)CC2)cc1
InChIInChI=1S/C30H41ClN2O2/c1-32(20-5-21-34)22-23-8-10-24(11-9-23)25-14-18-29(19-15-25)33(28-6-3-2-4-7-28)30(35)26-12-16-27(31)17-13-26/h8-13,16-17,25,28-29,34H,2-7,14-15,18-22H2,1H3
InChIKeyMYQXIJIIXHFHON-UHFFFAOYSA-N
MW497.12 g/mol
LogP6.66
Rot. Bonds9

About 4-chloro-N-cyclohexyl-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]benzamide

4-chloro-N-cyclohexyl-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]benzamide (PubChem CID 22076287) has the molecular formula C30H41ClN2O2 and a molecular weight of 497.12 g/mol. Its IUPAC name is 4-chloro-N-cyclohexyl-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-cyclohexyl-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]benzamide
PubChem CID22076287
Molecular FormulaC30H41ClN2O2
Molecular Weight497.12 g/mol
Exact Mass496.29
IUPAC Name4-chloro-N-cyclohexyl-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]benzamide
SMILESCN(CCCO)Cc1ccc(C2CCC(N(C(=O)c3ccc(Cl)cc3)C3CCCCC3)CC2)cc1
InChIInChI=1S/C30H41ClN2O2/c1-32(20-5-21-34)22-23-8-10-24(11-9-23)25-14-18-29(19-15-25)33(28-6-3-2-4-7-28)30(35)26-12-16-27(31)17-13-26/h8-13,16-17,25,28-29,34H,2-7,14-15,18-22H2,1H3
InChIKeyMYQXIJIIXHFHON-UHFFFAOYSA-N
XLogP6.66
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.12
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-cyclohexyl-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]benzamide?
The IUPAC name of 4-chloro-N-cyclohexyl-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]benzamide (CID 22076287) is 4-chloro-N-cyclohexyl-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]benzamide.
What is the SMILES notation for 4-chloro-N-cyclohexyl-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]benzamide?
The canonical SMILES for 4-chloro-N-cyclohexyl-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]benzamide is CN(CCCO)Cc1ccc(C2CCC(N(C(=O)c3ccc(Cl)cc3)C3CCCCC3)CC2)cc1.
What is the InChIKey of 4-chloro-N-cyclohexyl-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]benzamide?
The InChIKey is MYQXIJIIXHFHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN2O2/c1-32(20-5-21-34)22-23-8-10-24(11-9-23)25-14-18-29(19-15-25)33(28-6-3-2-4-7-28)30(35)26-12-16-27(31)17-13-26/h8-13,16-17,25,28-29,34H,2-7,14-15,18-22H2,1H3.
What are the key properties of 4-chloro-N-cyclohexyl-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]benzamide?
4-chloro-N-cyclohexyl-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]benzamide has a molecular weight of 497.12 g/mol, XLogP of 6.66, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-cyclohexyl-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]benzamide is sourced from PubChem (CID 22076287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).