2-(3,4-dichlorophenyl)-N-(8-methoxy-3-pyrrolidin-1-yl-3,4-dihydro-2H-chromen-4-yl)-N-methylacetamide

C23H26Cl2N2O3 — CID 22120707

IUPAC2-(3,4-dichlorophenyl)-N-(8-methoxy-3-pyrrolidin-1-yl-3,4-dihydro-2H-chromen-4-yl)-N-methylacetamide
SMILESCOc1cccc2c1OCC(N1CCCC1)C2N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H26Cl2N2O3/c1-26(21(28)13-15-8-9-17(24)18(25)12-15)22-16-6-5-7-20(29-2)23(16)30-14-19(22)27-10-3-4-11-27/h5-9,12,19,22H,3-4,10-11,13-14H2,1-2H3
InChIKeyYJPKKNJIWWOBMW-UHFFFAOYSA-N
MW449.38 g/mol
LogP4.60
Rot. Bonds5

About 2-(3,4-dichlorophenyl)-N-(8-methoxy-3-pyrrolidin-1-yl-3,4-dihydro-2H-chromen-4-yl)-N-methylacetamide

2-(3,4-dichlorophenyl)-N-(8-methoxy-3-pyrrolidin-1-yl-3,4-dihydro-2H-chromen-4-yl)-N-methylacetamide (PubChem CID 22120707) has the molecular formula C23H26Cl2N2O3 and a molecular weight of 449.38 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-(8-methoxy-3-pyrrolidin-1-yl-3,4-dihydro-2H-chromen-4-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-(8-methoxy-3-pyrrolidin-1-yl-3,4-dihydro-2H-chromen-4-yl)-N-methylacetamide
PubChem CID22120707
Molecular FormulaC23H26Cl2N2O3
Molecular Weight449.38 g/mol
Exact Mass448.13
IUPAC Name2-(3,4-dichlorophenyl)-N-(8-methoxy-3-pyrrolidin-1-yl-3,4-dihydro-2H-chromen-4-yl)-N-methylacetamide
SMILESCOc1cccc2c1OCC(N1CCCC1)C2N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H26Cl2N2O3/c1-26(21(28)13-15-8-9-17(24)18(25)12-15)22-16-6-5-7-20(29-2)23(16)30-14-19(22)27-10-3-4-11-27/h5-9,12,19,22H,3-4,10-11,13-14H2,1-2H3
InChIKeyYJPKKNJIWWOBMW-UHFFFAOYSA-N
XLogP4.60
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dichlorophenyl)-N-(5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl)-N-methylacetamide;hydrochloride
CID 22120690
O-[[(5R,6R)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl]] N,N-dimethylcarbamothioate
CID 14822172
[(5R,6R)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl] propanoate
CID 14822155
2-[[(5S,6S)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid;hydrochloride
CID 45262793
2-(3,4-dichlorophenyl)-N-[(1R,2R)-2-(2,5-dihydropyrrol-1-yl)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide
CID 18635417
N-(5-chloro-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl)-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 14327122
2-(3,4-dichlorophenyl)-N-(4,5-dimethoxy-2-pyrrolidin-1-ylcyclohexyl)-N-methylacetamide
CID 14673811
2-(3,4-dimethylphenyl)-N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide;hydrochloride
CID 45262675
2-(3,4-dichlorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylcyclohexyl)acetamide;hydrochloride
CID 19872097
N-[(1R,2R)-7-amino-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 22879441
N-methyl-2-phenyl-N-[(3S,4R)-3-pyrrolidin-1-yl-3,4-dihydro-2H-chromen-4-yl]acetamide;hydrochloride
CID 67919858
2-(3,4-dichlorophenyl)-N-(4,4-dimethoxy-2-pyrrolidin-1-ylcyclohexyl)-N-methylacetamide
CID 13375664

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-(8-methoxy-3-pyrrolidin-1-yl-3,4-dihydro-2H-chromen-4-yl)-N-methylacetamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-(8-methoxy-3-pyrrolidin-1-yl-3,4-dihydro-2H-chromen-4-yl)-N-methylacetamide (CID 22120707) is 2-(3,4-dichlorophenyl)-N-(8-methoxy-3-pyrrolidin-1-yl-3,4-dihydro-2H-chromen-4-yl)-N-methylacetamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-(8-methoxy-3-pyrrolidin-1-yl-3,4-dihydro-2H-chromen-4-yl)-N-methylacetamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-(8-methoxy-3-pyrrolidin-1-yl-3,4-dihydro-2H-chromen-4-yl)-N-methylacetamide is COc1cccc2c1OCC(N1CCCC1)C2N(C)C(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-(8-methoxy-3-pyrrolidin-1-yl-3,4-dihydro-2H-chromen-4-yl)-N-methylacetamide?
The InChIKey is YJPKKNJIWWOBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O3/c1-26(21(28)13-15-8-9-17(24)18(25)12-15)22-16-6-5-7-20(29-2)23(16)30-14-19(22)27-10-3-4-11-27/h5-9,12,19,22H,3-4,10-11,13-14H2,1-2H3.
What are the key properties of 2-(3,4-dichlorophenyl)-N-(8-methoxy-3-pyrrolidin-1-yl-3,4-dihydro-2H-chromen-4-yl)-N-methylacetamide?
2-(3,4-dichlorophenyl)-N-(8-methoxy-3-pyrrolidin-1-yl-3,4-dihydro-2H-chromen-4-yl)-N-methylacetamide has a molecular weight of 449.38 g/mol, XLogP of 4.60, 5 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-(8-methoxy-3-pyrrolidin-1-yl-3,4-dihydro-2H-chromen-4-yl)-N-methylacetamide is sourced from PubChem (CID 22120707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).