2-(3,4-dichlorophenyl)-N-[(1S,2S)-2-(2,5-dihydropyrrol-1-yl)cyclohexyl]-N-methylacetamide;hydrochloride

C19H25Cl3N2O — CID 54611533

IUPAC2-(3,4-dichlorophenyl)-N-[(1S,2S)-2-(2,5-dihydropyrrol-1-yl)cyclohexyl]-N-methylacetamide;hydrochloride
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@H]1N1CC=CC1.Cl
InChIInChI=1S/C19H24Cl2N2O.ClH/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23;/h4-5,8-9,12,17-18H,2-3,6-7,10-11,13H2,1H3;1H/t17-,18-;/m0./s1
InChIKeyIMSCRKBBJAGENW-APTPAJQOSA-N
MW403.78 g/mol
LogP4.60
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-N-[(1S,2S)-2-(2,5-dihydropyrrol-1-yl)cyclohexyl]-N-methylacetamide;hydrochloride

2-(3,4-dichlorophenyl)-N-[(1S,2S)-2-(2,5-dihydropyrrol-1-yl)cyclohexyl]-N-methylacetamide;hydrochloride (PubChem CID 54611533) has the molecular formula C19H25Cl3N2O and a molecular weight of 403.78 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[(1S,2S)-2-(2,5-dihydropyrrol-1-yl)cyclohexyl]-N-methylacetamide;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[(1S,2S)-2-(2,5-dihydropyrrol-1-yl)cyclohexyl]-N-methylacetamide;hydrochloride
PubChem CID54611533
Molecular FormulaC19H25Cl3N2O
Molecular Weight403.78 g/mol
Exact Mass402.10
IUPAC Name2-(3,4-dichlorophenyl)-N-[(1S,2S)-2-(2,5-dihydropyrrol-1-yl)cyclohexyl]-N-methylacetamide;hydrochloride
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@H]1N1CC=CC1.Cl
InChIInChI=1S/C19H24Cl2N2O.ClH/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23;/h4-5,8-9,12,17-18H,2-3,6-7,10-11,13H2,1H3;1H/t17-,18-;/m0./s1
InChIKeyIMSCRKBBJAGENW-APTPAJQOSA-N
XLogP4.60
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.78
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dichlorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylcyclohexyl)acetamide;hydrochloride
CID 19872097
2-(3,4-dichlorophenyl)-N-[9-(2,5-dihydropyrrol-1-yl)-1,4-dioxaspiro[4.6]undecan-8-yl]-N-methylacetamide
CID 23315593
[4-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-3-(2,5-dihydropyrrol-1-yl)cyclohexyl] acetate
CID 23315588
2-(3,4-dichlorophenyl)-N-[(1S,2R)-2-(dimethylamino)cyclohexyl]-N-methylacetamide
CID 169447588
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ium-1-ylcyclohexyl]acetamide
CID 15940203
2-(3,4-dichlorophenyl)-N-methyl-N-(1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-8-yl)acetamide;hydrochloride
CID 22161806
2-(3,4-dichlorophenyl)-N-methyl-N-[(2S)-2-pyrrolidin-1-ylcyclohexyl]ethanethioamide
CID 6712725
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2R)-3-oxo-2-pyrrolidin-1-ylcyclohexyl]acetamide
CID 22827143
2-(3,4-dichlorophenyl)-N-(4,4-dimethoxy-2-pyrrolidin-1-ylcyclohexyl)-N-methylacetamide
CID 13375664
2-(3,4-dichlorophenyl)-N-(5-hydroxyimino-2-pyrrolidin-1-ylcyclohexyl)-N-methylacetamide
CID 73472313
N-[5,5-bis(ethylsulfanyl)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 22120699
2-(3-chlorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylcyclohexyl)acetamide
CID 14771377

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[(1S,2S)-2-(2,5-dihydropyrrol-1-yl)cyclohexyl]-N-methylacetamide;hydrochloride?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[(1S,2S)-2-(2,5-dihydropyrrol-1-yl)cyclohexyl]-N-methylacetamide;hydrochloride (CID 54611533) is 2-(3,4-dichlorophenyl)-N-[(1S,2S)-2-(2,5-dihydropyrrol-1-yl)cyclohexyl]-N-methylacetamide;hydrochloride.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[(1S,2S)-2-(2,5-dihydropyrrol-1-yl)cyclohexyl]-N-methylacetamide;hydrochloride?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[(1S,2S)-2-(2,5-dihydropyrrol-1-yl)cyclohexyl]-N-methylacetamide;hydrochloride is CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@H]1N1CC=CC1.Cl.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[(1S,2S)-2-(2,5-dihydropyrrol-1-yl)cyclohexyl]-N-methylacetamide;hydrochloride?
The InChIKey is IMSCRKBBJAGENW-APTPAJQOSA-N. The full InChI is InChI=1S/C19H24Cl2N2O.ClH/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23;/h4-5,8-9,12,17-18H,2-3,6-7,10-11,13H2,1H3;1H/t17-,18-;/m0./s1.
What are the key properties of 2-(3,4-dichlorophenyl)-N-[(1S,2S)-2-(2,5-dihydropyrrol-1-yl)cyclohexyl]-N-methylacetamide;hydrochloride?
2-(3,4-dichlorophenyl)-N-[(1S,2S)-2-(2,5-dihydropyrrol-1-yl)cyclohexyl]-N-methylacetamide;hydrochloride has a molecular weight of 403.78 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-[(1S,2S)-2-(2,5-dihydropyrrol-1-yl)cyclohexyl]-N-methylacetamide;hydrochloride is sourced from PubChem (CID 54611533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).