2-chloro-2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-phenylacetamide;hydrate

C22H29ClN2O2 — CID 68614511

IUPAC2-chloro-2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-phenylacetamide;hydrate
SMILESCN(C)C1(c2ccccc2)CCC(C(Cl)C(=O)Nc2ccccc2)CC1.O
InChIInChI=1S/C22H27ClN2O.H2O/c1-25(2)22(18-9-5-3-6-10-18)15-13-17(14-16-22)20(23)21(26)24-19-11-7-4-8-12-19;/h3-12,17,20H,13-16H2,1-2H3,(H,24,26);1H2
InChIKeyDVFBJQCNCZSZFM-UHFFFAOYSA-N
MW388.94 g/mol
LogP4.06
Rot. Bonds5

About 2-chloro-2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-phenylacetamide;hydrate

2-chloro-2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-phenylacetamide;hydrate (PubChem CID 68614511) has the molecular formula C22H29ClN2O2 and a molecular weight of 388.94 g/mol. Its IUPAC name is 2-chloro-2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-phenylacetamide;hydrate.

Molecular Properties

Compound Name2-chloro-2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-phenylacetamide;hydrate
PubChem CID68614511
Molecular FormulaC22H29ClN2O2
Molecular Weight388.94 g/mol
Exact Mass388.19
IUPAC Name2-chloro-2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-phenylacetamide;hydrate
SMILESCN(C)C1(c2ccccc2)CCC(C(Cl)C(=O)Nc2ccccc2)CC1.O
InChIInChI=1S/C22H27ClN2O.H2O/c1-25(2)22(18-9-5-3-6-10-18)15-13-17(14-16-22)20(23)21(26)24-19-11-7-4-8-12-19;/h3-12,17,20H,13-16H2,1-2H3,(H,24,26);1H2
InChIKeyDVFBJQCNCZSZFM-UHFFFAOYSA-N
XLogP4.06
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-(4-fluorophenyl)acetamide;2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-phenylacetamide;trihydrochloride
CID 162048374
methyl 2-[4-(dimethylamino)-4-phenylcyclohexyl]acetate;hydrochloride
CID 67386483
4-(dimethylamino)-4-phenylcyclohexane-1-carboxamide
CID 21082136
(2R)-2-chloro-3-oxo-N-phenylbutanamide
CID 737830
1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine;hydrochloride
CID 68895646
2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-N-phenylpropanamide
CID 115454689
2-[(2-amino-1-cyclopropylethyl)-methylamino]-N-phenylpropanamide
CID 116653105
2-bromo-2-cyclopropyl-N-phenylacetamide
CID 57176041
1-amino-4-(dimethylamino)-4-phenylcyclohexane-1-carboxylic acid
CID 130202617
4-N-cyclooctyl-1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine;dihydrochloride
CID 69337826
2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-(3-phenylpropyl)acetamide;hydrochloride
CID 11517237
2-cyclopentyl-N,2-diphenylacetamide
CID 2794045

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-phenylacetamide;hydrate?
The IUPAC name of 2-chloro-2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-phenylacetamide;hydrate (CID 68614511) is 2-chloro-2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-phenylacetamide;hydrate.
What is the SMILES notation for 2-chloro-2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-phenylacetamide;hydrate?
The canonical SMILES for 2-chloro-2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-phenylacetamide;hydrate is CN(C)C1(c2ccccc2)CCC(C(Cl)C(=O)Nc2ccccc2)CC1.O.
What is the InChIKey of 2-chloro-2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-phenylacetamide;hydrate?
The InChIKey is DVFBJQCNCZSZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O.H2O/c1-25(2)22(18-9-5-3-6-10-18)15-13-17(14-16-22)20(23)21(26)24-19-11-7-4-8-12-19;/h3-12,17,20H,13-16H2,1-2H3,(H,24,26);1H2.
What are the key properties of 2-chloro-2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-phenylacetamide;hydrate?
2-chloro-2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-phenylacetamide;hydrate has a molecular weight of 388.94 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-phenylacetamide;hydrate is sourced from PubChem (CID 68614511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).