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

C21H22Cl2N2O — CID 15130829

IUPAC2-(3,4-dichlorophenyl)-N-[(1S)-2-(2,5-dihydropyrrol-1-yl)-1-phenylethyl]-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CC=CC1)c1ccccc1
InChIInChI=1S/C21H22Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-10,13,20H,11-12,14-15H2,1H3/t20-/m1/s1
InChIKeyAHJJCDWRBWUNDK-HXUWFJFHSA-N
MW389.33 g/mol
LogP4.61
Rot. Bonds6

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

2-(3,4-dichlorophenyl)-N-[(1S)-2-(2,5-dihydropyrrol-1-yl)-1-phenylethyl]-N-methylacetamide (PubChem CID 15130829) has the molecular formula C21H22Cl2N2O and a molecular weight of 389.33 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[(1S)-2-(2,5-dihydropyrrol-1-yl)-1-phenylethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[(1S)-2-(2,5-dihydropyrrol-1-yl)-1-phenylethyl]-N-methylacetamide
PubChem CID15130829
Molecular FormulaC21H22Cl2N2O
Molecular Weight389.33 g/mol
Exact Mass388.11
IUPAC Name2-(3,4-dichlorophenyl)-N-[(1S)-2-(2,5-dihydropyrrol-1-yl)-1-phenylethyl]-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CC=CC1)c1ccccc1
InChIInChI=1S/C21H22Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-10,13,20H,11-12,14-15H2,1H3/t20-/m1/s1
InChIKeyAHJJCDWRBWUNDK-HXUWFJFHSA-N
XLogP4.61
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 54.61
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

U-47700
CID 71719125
rel-3,4-Dichloro-N-methyl-N-((1R,2R)-2-(1-pyrrolidinyl)cyclohexyl)benzeneacetamide
CID 3036289
3,4-Dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)benzeneacetamide
CID 5619
4-((3,4-Dichlorophenyl)acetyl)-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylic acid methyl ester
CID 3505
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 3082718
(+/-)-trans-U-50488 methanesulfonate salt
CID 135349
GR-103545
CID 6603856
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2S)-2-(1-pyrrolidinyl)cyclohexyl]acetamide
CID 6604724
Lpk-26
CID 10043746
2-(3,4-Dichlorophenyl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;methanesulfonic acid
CID 9912313
BRL 52537 hydrochloride
CID 11315337
1-[(3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]propan-1-one
CID 10342393

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[(1S)-2-(2,5-dihydropyrrol-1-yl)-1-phenylethyl]-N-methylacetamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[(1S)-2-(2,5-dihydropyrrol-1-yl)-1-phenylethyl]-N-methylacetamide (CID 15130829) is 2-(3,4-dichlorophenyl)-N-[(1S)-2-(2,5-dihydropyrrol-1-yl)-1-phenylethyl]-N-methylacetamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[(1S)-2-(2,5-dihydropyrrol-1-yl)-1-phenylethyl]-N-methylacetamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[(1S)-2-(2,5-dihydropyrrol-1-yl)-1-phenylethyl]-N-methylacetamide is CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CC=CC1)c1ccccc1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[(1S)-2-(2,5-dihydropyrrol-1-yl)-1-phenylethyl]-N-methylacetamide?
The InChIKey is AHJJCDWRBWUNDK-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H22Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-10,13,20H,11-12,14-15H2,1H3/t20-/m1/s1.
What are the key properties of 2-(3,4-dichlorophenyl)-N-[(1S)-2-(2,5-dihydropyrrol-1-yl)-1-phenylethyl]-N-methylacetamide?
2-(3,4-dichlorophenyl)-N-[(1S)-2-(2,5-dihydropyrrol-1-yl)-1-phenylethyl]-N-methylacetamide has a molecular weight of 389.33 g/mol, XLogP of 4.61, 6 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)-2-(2,5-dihydropyrrol-1-yl)-1-phenylethyl]-N-methylacetamide is sourced from PubChem (CID 15130829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).