(4-chloro-3-methylphenyl)-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]methanone

C23H28ClNO2 — CID 57002873

IUPAC(4-chloro-3-methylphenyl)-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]methanone
SMILESCc1cc(C(=O)C2CC(c3ccc(CN(C)C)cc3)CCC2O)ccc1Cl
InChIInChI=1S/C23H28ClNO2/c1-15-12-19(8-10-21(15)24)23(27)20-13-18(9-11-22(20)26)17-6-4-16(5-7-17)14-25(2)3/h4-8,10,12,18,20,22,26H,9,11,13-14H2,1-3H3
InChIKeyKTOUAXBLGGAWDA-UHFFFAOYSA-N
MW385.94 g/mol
LogP4.84
Rot. Bonds5

About (4-chloro-3-methylphenyl)-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]methanone

(4-chloro-3-methylphenyl)-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]methanone (PubChem CID 57002873) has the molecular formula C23H28ClNO2 and a molecular weight of 385.94 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl)-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]methanone.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl)-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]methanone
PubChem CID57002873
Molecular FormulaC23H28ClNO2
Molecular Weight385.94 g/mol
Exact Mass385.18
IUPAC Name(4-chloro-3-methylphenyl)-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]methanone
SMILESCc1cc(C(=O)C2CC(c3ccc(CN(C)C)cc3)CCC2O)ccc1Cl
InChIInChI=1S/C23H28ClNO2/c1-15-12-19(8-10-21(15)24)23(27)20-13-18(9-11-22(20)26)17-6-4-16(5-7-17)14-25(2)3/h4-8,10,12,18,20,22,26H,9,11,13-14H2,1-3H3
InChIKeyKTOUAXBLGGAWDA-UHFFFAOYSA-N
XLogP4.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4-chloro-3-methylphenyl)-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]methanone with MolForge

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Related Compounds

1-[5-[4-[(Dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 57209308
1-(3-{[4-(2-Chlorobenzyl)-4-(hydroxymethyl)-1-piperidinyl]methyl}phenyl)ethanone
CID 25396295
3-(4-Chlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]prop-2-en-1-one
CID 56988654
2-(4-Chlorophenyl)-1-[2-hydroxy-5-[4-(methylaminomethyl)phenyl]cyclohexyl]ethanone
CID 57021175
2-(4-Chlorophenyl)-1-[5-[4-[(dipropylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone
CID 57031503
1-[5-[4-[(Dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-methylphenyl)ethanone
CID 57039631
(4-Chlorophenyl)-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]methanone
CID 57069341
2-(3,4-Dichlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone
CID 57124057
1-[5-[4-[[Bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-chlorophenyl)ethanone
CID 57189493
1-[5-[4-[(Dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-2-phenylethanone
CID 57191059
[5-[4-[(Dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-phenylmethanone
CID 57193711
2-(4-Chlorophenyl)-1-[5-[4-(diethylaminomethyl)phenyl]-2-hydroxycyclohexyl]ethanone
CID 57195312

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl)-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]methanone?
The IUPAC name of (4-chloro-3-methylphenyl)-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]methanone (CID 57002873) is (4-chloro-3-methylphenyl)-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]methanone.
What is the SMILES notation for (4-chloro-3-methylphenyl)-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]methanone?
The canonical SMILES for (4-chloro-3-methylphenyl)-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]methanone is Cc1cc(C(=O)C2CC(c3ccc(CN(C)C)cc3)CCC2O)ccc1Cl.
What is the InChIKey of (4-chloro-3-methylphenyl)-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]methanone?
The InChIKey is KTOUAXBLGGAWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO2/c1-15-12-19(8-10-21(15)24)23(27)20-13-18(9-11-22(20)26)17-6-4-16(5-7-17)14-25(2)3/h4-8,10,12,18,20,22,26H,9,11,13-14H2,1-3H3.
What are the key properties of (4-chloro-3-methylphenyl)-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]methanone?
(4-chloro-3-methylphenyl)-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]methanone has a molecular weight of 385.94 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl)-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]methanone is sourced from PubChem (CID 57002873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).