4-[2-(3,4-dichlorophenyl)acetyl]-N-methyl-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxamide

C19H26Cl2N4O2 — CID 19896747

IUPAC4-[2-(3,4-dichlorophenyl)acetyl]-N-methyl-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxamide
SMILESCNC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1
InChIInChI=1S/C19H26Cl2N4O2/c1-22-19(27)24-8-9-25(15(13-24)12-23-6-2-3-7-23)18(26)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3,(H,22,27)
InChIKeyRVIQWVJYBOYDRQ-UHFFFAOYSA-N
MW413.35 g/mol
LogP2.48
Rot. Bonds4

About 4-[2-(3,4-dichlorophenyl)acetyl]-N-methyl-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxamide

4-[2-(3,4-dichlorophenyl)acetyl]-N-methyl-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxamide (PubChem CID 19896747) has the molecular formula C19H26Cl2N4O2 and a molecular weight of 413.35 g/mol. Its IUPAC name is 4-[2-(3,4-dichlorophenyl)acetyl]-N-methyl-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(3,4-dichlorophenyl)acetyl]-N-methyl-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxamide
PubChem CID19896747
Molecular FormulaC19H26Cl2N4O2
Molecular Weight413.35 g/mol
Exact Mass412.14
IUPAC Name4-[2-(3,4-dichlorophenyl)acetyl]-N-methyl-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxamide
SMILESCNC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1
InChIInChI=1S/C19H26Cl2N4O2/c1-22-19(27)24-8-9-25(15(13-24)12-23-6-2-3-7-23)18(26)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3,(H,22,27)
InChIKeyRVIQWVJYBOYDRQ-UHFFFAOYSA-N
XLogP2.48
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
GR-103545
CID 6603856
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2S)-2-(1-pyrrolidinyl)cyclohexyl]acetamide
CID 6604724
GR 94839
CID 131626
Lpk-26
CID 10043746
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
(S)-methyl 4-(2-(3,4-dichlorophenyl)acetyl)-3-((S)-1-(pyrrolidin-1-yl)ethyl)piperazine-1-carboxylate
CID 11069974
2-(3,4-Dichloro-phenyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 4545429

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dichlorophenyl)acetyl]-N-methyl-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-(3,4-dichlorophenyl)acetyl]-N-methyl-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxamide (CID 19896747) is 4-[2-(3,4-dichlorophenyl)acetyl]-N-methyl-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(3,4-dichlorophenyl)acetyl]-N-methyl-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(3,4-dichlorophenyl)acetyl]-N-methyl-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxamide is CNC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1.
What is the InChIKey of 4-[2-(3,4-dichlorophenyl)acetyl]-N-methyl-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxamide?
The InChIKey is RVIQWVJYBOYDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Cl2N4O2/c1-22-19(27)24-8-9-25(15(13-24)12-23-6-2-3-7-23)18(26)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3,(H,22,27).
What are the key properties of 4-[2-(3,4-dichlorophenyl)acetyl]-N-methyl-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxamide?
4-[2-(3,4-dichlorophenyl)acetyl]-N-methyl-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxamide has a molecular weight of 413.35 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dichlorophenyl)acetyl]-N-methyl-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 19896747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).