N-[1-(4-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide

C21H25Cl2N3O — CID 10431434

IUPACN-[1-(4-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1ccc(N)cc1
InChIInChI=1S/C21H25Cl2N3O/c1-25(21(27)13-15-4-9-18(22)19(23)12-15)20(14-26-10-2-3-11-26)16-5-7-17(24)8-6-16/h4-9,12,20H,2-3,10-11,13-14,24H2,1H3
InChIKeyLIIDBNSZSIVLLR-UHFFFAOYSA-N
MW406.36 g/mol
LogP4.41
Rot. Bonds6

About N-[1-(4-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide

N-[1-(4-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide (PubChem CID 10431434) has the molecular formula C21H25Cl2N3O and a molecular weight of 406.36 g/mol. Its IUPAC name is N-[1-(4-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[1-(4-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
PubChem CID10431434
Molecular FormulaC21H25Cl2N3O
Molecular Weight406.36 g/mol
Exact Mass405.14
IUPAC NameN-[1-(4-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1ccc(N)cc1
InChIInChI=1S/C21H25Cl2N3O/c1-25(21(27)13-15-4-9-18(22)19(23)12-15)20(14-26-10-2-3-11-26)16-5-7-17(24)8-6-16/h4-9,12,20H,2-3,10-11,13-14,24H2,1H3
InChIKeyLIIDBNSZSIVLLR-UHFFFAOYSA-N
XLogP4.41
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
The IUPAC name of N-[1-(4-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide (CID 10431434) is N-[1-(4-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide.
What is the SMILES notation for N-[1-(4-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
The canonical SMILES for N-[1-(4-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide is CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1ccc(N)cc1.
What is the InChIKey of N-[1-(4-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
The InChIKey is LIIDBNSZSIVLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O/c1-25(21(27)13-15-4-9-18(22)19(23)12-15)20(14-26-10-2-3-11-26)16-5-7-17(24)8-6-16/h4-9,12,20H,2-3,10-11,13-14,24H2,1H3.
What are the key properties of N-[1-(4-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
N-[1-(4-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide has a molecular weight of 406.36 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide is sourced from PubChem (CID 10431434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).