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

C26H35ClN2O2 — CID 22076314

IUPAC4-chloro-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-N,3-dimethylbenzamide
SMILESCc1cc(C(=O)N(C)C2CCC(c3ccc(CN(C)CCCO)cc3)CC2)ccc1Cl
InChIInChI=1S/C26H35ClN2O2/c1-19-17-23(11-14-25(19)27)26(31)29(3)24-12-9-22(10-13-24)21-7-5-20(6-8-21)18-28(2)15-4-16-30/h5-8,11,14,17,22,24,30H,4,9-10,12-13,15-16,18H2,1-3H3
InChIKeyKYPSDOPDCFKIOO-UHFFFAOYSA-N
MW443.03 g/mol
LogP5.26
Rot. Bonds8

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

4-chloro-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-N,3-dimethylbenzamide (PubChem CID 22076314) has the molecular formula C26H35ClN2O2 and a molecular weight of 443.03 g/mol. Its IUPAC name is 4-chloro-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-N,3-dimethylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-N,3-dimethylbenzamide
PubChem CID22076314
Molecular FormulaC26H35ClN2O2
Molecular Weight443.03 g/mol
Exact Mass442.24
IUPAC Name4-chloro-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-N,3-dimethylbenzamide
SMILESCc1cc(C(=O)N(C)C2CCC(c3ccc(CN(C)CCCO)cc3)CC2)ccc1Cl
InChIInChI=1S/C26H35ClN2O2/c1-19-17-23(11-14-25(19)27)26(31)29(3)24-12-9-22(10-13-24)21-7-5-20(6-8-21)18-28(2)15-4-16-30/h5-8,11,14,17,22,24,30H,4,9-10,12-13,15-16,18H2,1-3H3
InChIKeyKYPSDOPDCFKIOO-UHFFFAOYSA-N
XLogP5.26
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.03
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-N,3-dimethylbenzamide?
The IUPAC name of 4-chloro-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-N,3-dimethylbenzamide (CID 22076314) is 4-chloro-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-N,3-dimethylbenzamide.
What is the SMILES notation for 4-chloro-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-N,3-dimethylbenzamide?
The canonical SMILES for 4-chloro-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-N,3-dimethylbenzamide is Cc1cc(C(=O)N(C)C2CCC(c3ccc(CN(C)CCCO)cc3)CC2)ccc1Cl.
What is the InChIKey of 4-chloro-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-N,3-dimethylbenzamide?
The InChIKey is KYPSDOPDCFKIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN2O2/c1-19-17-23(11-14-25(19)27)26(31)29(3)24-12-9-22(10-13-24)21-7-5-20(6-8-21)18-28(2)15-4-16-30/h5-8,11,14,17,22,24,30H,4,9-10,12-13,15-16,18H2,1-3H3.
What are the key properties of 4-chloro-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-N,3-dimethylbenzamide?
4-chloro-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-N,3-dimethylbenzamide has a molecular weight of 443.03 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-N,3-dimethylbenzamide is sourced from PubChem (CID 22076314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).