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

C23H27Cl2N3O2 — CID 10297514

IUPACN-[1-(3-acetamidophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
SMILESCC(=O)Nc1cccc(C(CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C23H27Cl2N3O2/c1-16(29)26-19-7-5-6-18(14-19)22(15-28-10-3-4-11-28)27(2)23(30)13-17-8-9-20(24)21(25)12-17/h5-9,12,14,22H,3-4,10-11,13,15H2,1-2H3,(H,26,29)
InChIKeyFCEBQYDCYXPCAL-UHFFFAOYSA-N
MW448.39 g/mol
LogP4.79
Rot. Bonds7

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

N-[1-(3-acetamidophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide (PubChem CID 10297514) has the molecular formula C23H27Cl2N3O2 and a molecular weight of 448.39 g/mol. Its IUPAC name is N-[1-(3-acetamidophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[1-(3-acetamidophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
PubChem CID10297514
Molecular FormulaC23H27Cl2N3O2
Molecular Weight448.39 g/mol
Exact Mass447.15
IUPAC NameN-[1-(3-acetamidophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
SMILESCC(=O)Nc1cccc(C(CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C23H27Cl2N3O2/c1-16(29)26-19-7-5-6-18(14-19)22(15-28-10-3-4-11-28)27(2)23(30)13-17-8-9-20(24)21(25)12-17/h5-9,12,14,22H,3-4,10-11,13,15H2,1-2H3,(H,26,29)
InChIKeyFCEBQYDCYXPCAL-UHFFFAOYSA-N
XLogP4.79
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-acetamidophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
The IUPAC name of N-[1-(3-acetamidophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide (CID 10297514) is N-[1-(3-acetamidophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide.
What is the SMILES notation for N-[1-(3-acetamidophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
The canonical SMILES for N-[1-(3-acetamidophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide is CC(=O)Nc1cccc(C(CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of N-[1-(3-acetamidophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
The InChIKey is FCEBQYDCYXPCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O2/c1-16(29)26-19-7-5-6-18(14-19)22(15-28-10-3-4-11-28)27(2)23(30)13-17-8-9-20(24)21(25)12-17/h5-9,12,14,22H,3-4,10-11,13,15H2,1-2H3,(H,26,29).
What are the key properties of N-[1-(3-acetamidophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
N-[1-(3-acetamidophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide has a molecular weight of 448.39 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-acetamidophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide is sourced from PubChem (CID 10297514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).