2-(3,4-dichlorophenyl)-N-(4,4-dimethoxy-2-pyrrolidin-1-ylcyclohexyl)-N-methylacetamide

C21H30Cl2N2O3 — CID 13375664

IUPAC2-(3,4-dichlorophenyl)-N-(4,4-dimethoxy-2-pyrrolidin-1-ylcyclohexyl)-N-methylacetamide
SMILESCOC1(OC)CCC(N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)C(N2CCCC2)C1
InChIInChI=1S/C21H30Cl2N2O3/c1-24(20(26)13-15-6-7-16(22)17(23)12-15)18-8-9-21(27-2,28-3)14-19(18)25-10-4-5-11-25/h6-7,12,18-19H,4-5,8-11,13-14H2,1-3H3
InChIKeyCJXFLFBIDKDMGS-UHFFFAOYSA-N
MW429.39 g/mol
LogP4.00
Rot. Bonds6

About 2-(3,4-dichlorophenyl)-N-(4,4-dimethoxy-2-pyrrolidin-1-ylcyclohexyl)-N-methylacetamide

2-(3,4-dichlorophenyl)-N-(4,4-dimethoxy-2-pyrrolidin-1-ylcyclohexyl)-N-methylacetamide (PubChem CID 13375664) has the molecular formula C21H30Cl2N2O3 and a molecular weight of 429.39 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-(4,4-dimethoxy-2-pyrrolidin-1-ylcyclohexyl)-N-methylacetamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-(4,4-dimethoxy-2-pyrrolidin-1-ylcyclohexyl)-N-methylacetamide
PubChem CID13375664
Molecular FormulaC21H30Cl2N2O3
Molecular Weight429.39 g/mol
Exact Mass428.16
IUPAC Name2-(3,4-dichlorophenyl)-N-(4,4-dimethoxy-2-pyrrolidin-1-ylcyclohexyl)-N-methylacetamide
SMILESCOC1(OC)CCC(N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)C(N2CCCC2)C1
InChIInChI=1S/C21H30Cl2N2O3/c1-24(20(26)13-15-6-7-16(22)17(23)12-15)18-8-9-21(27-2,28-3)14-19(18)25-10-4-5-11-25/h6-7,12,18-19H,4-5,8-11,13-14H2,1-3H3
InChIKeyCJXFLFBIDKDMGS-UHFFFAOYSA-N
XLogP4.00
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-methyl-N-[(5S,7R,8R)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide;methanesulfonic acid
CID 11957718
2-(3,4-dichlorophenyl)-N-(4,5-dimethoxy-2-pyrrolidin-1-ylcyclohexyl)-N-methylacetamide
CID 14673811
N-[5,5-bis(ethylsulfanyl)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 22120699
2-(3,4-dichlorophenyl)-N-methyl-N-(8-pyrrolidin-1-yl-2-oxaspiro[4.5]decan-7-yl)acetamide
CID 22120695
2-(3,4-dichlorophenyl)-N-methyl-N-[(5R,7S,8S)-8-pyrrolidin-1-yl-2-oxaspiro[4.5]decan-7-yl]acetamide
CID 70180174
2-(3,4-dichlorophenyl)-N-(5-hydroxyimino-2-pyrrolidin-1-ylcyclohexyl)-N-methylacetamide
CID 73472313
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2R)-3-oxo-2-pyrrolidin-1-ylcyclohexyl]acetamide
CID 22827143
2-(3,4-dichlorophenyl)-N-[(1S,2S)-2-(2,5-dihydropyrrol-1-yl)cyclohexyl]-N-methylacetamide;hydrochloride
CID 54611533
2-(3,4-dichlorophenyl)-N-[(1R,2R)-5,5-diethyl-2-pyrrolidin-1-ylcyclohexyl]-N-methylacetamide;2-(3,4-dichlorophenyl)-N-[(1R,2R)-4-ethyl-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-2-pyrrolidin-1-ylcyclohexyl]-N-methylacetamide;methane
CID 158821121
2-(3,4-dichlorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylcyclohexyl)acetamide;ethane;N-methyl-N-(3-methyl-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl)-2-phenylacetamide;N-methyl-2-phenyl-N-(7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl)acetamide
CID 158066971
2-(3,4-dichlorophenyl)-N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-8-yl)ethanethioamide
CID 20517845

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-(4,4-dimethoxy-2-pyrrolidin-1-ylcyclohexyl)-N-methylacetamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-(4,4-dimethoxy-2-pyrrolidin-1-ylcyclohexyl)-N-methylacetamide (CID 13375664) is 2-(3,4-dichlorophenyl)-N-(4,4-dimethoxy-2-pyrrolidin-1-ylcyclohexyl)-N-methylacetamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-(4,4-dimethoxy-2-pyrrolidin-1-ylcyclohexyl)-N-methylacetamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-(4,4-dimethoxy-2-pyrrolidin-1-ylcyclohexyl)-N-methylacetamide is COC1(OC)CCC(N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)C(N2CCCC2)C1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-(4,4-dimethoxy-2-pyrrolidin-1-ylcyclohexyl)-N-methylacetamide?
The InChIKey is CJXFLFBIDKDMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30Cl2N2O3/c1-24(20(26)13-15-6-7-16(22)17(23)12-15)18-8-9-21(27-2,28-3)14-19(18)25-10-4-5-11-25/h6-7,12,18-19H,4-5,8-11,13-14H2,1-3H3.
What are the key properties of 2-(3,4-dichlorophenyl)-N-(4,4-dimethoxy-2-pyrrolidin-1-ylcyclohexyl)-N-methylacetamide?
2-(3,4-dichlorophenyl)-N-(4,4-dimethoxy-2-pyrrolidin-1-ylcyclohexyl)-N-methylacetamide has a molecular weight of 429.39 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-(4,4-dimethoxy-2-pyrrolidin-1-ylcyclohexyl)-N-methylacetamide is sourced from PubChem (CID 13375664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).