2-(3,4-dichloro-N-methylanilino)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide

C29H33Cl2N3O2 — CID 46940758

IUPAC2-(3,4-dichloro-N-methylanilino)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
SMILESCOc1ccc(-c2cccc(C(CN3CCCC3)N(C)C(=O)CN(C)c3ccc(Cl)c(Cl)c3)c2)cc1
InChIInChI=1S/C29H33Cl2N3O2/c1-32(24-11-14-26(30)27(31)18-24)20-29(35)33(2)28(19-34-15-4-5-16-34)23-8-6-7-22(17-23)21-9-12-25(36-3)13-10-21/h6-14,17-18,28H,4-5,15-16,19-20H2,1-3H3
InChIKeyFZNFHEUYQGRHKS-UHFFFAOYSA-N
MW526.51 g/mol
LogP6.40
Rot. Bonds9

About 2-(3,4-dichloro-N-methylanilino)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide

2-(3,4-dichloro-N-methylanilino)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide (PubChem CID 46940758) has the molecular formula C29H33Cl2N3O2 and a molecular weight of 526.51 g/mol. Its IUPAC name is 2-(3,4-dichloro-N-methylanilino)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(3,4-dichloro-N-methylanilino)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
PubChem CID46940758
Molecular FormulaC29H33Cl2N3O2
Molecular Weight526.51 g/mol
Exact Mass525.19
IUPAC Name2-(3,4-dichloro-N-methylanilino)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
SMILESCOc1ccc(-c2cccc(C(CN3CCCC3)N(C)C(=O)CN(C)c3ccc(Cl)c(Cl)c3)c2)cc1
InChIInChI=1S/C29H33Cl2N3O2/c1-32(24-11-14-26(30)27(31)18-24)20-29(35)33(2)28(19-34-15-4-5-16-34)23-8-6-7-22(17-23)21-9-12-25(36-3)13-10-21/h6-14,17-18,28H,4-5,15-16,19-20H2,1-3H3
InChIKeyFZNFHEUYQGRHKS-UHFFFAOYSA-N
XLogP6.40
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.51
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloro-N-methylanilino)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
The IUPAC name of 2-(3,4-dichloro-N-methylanilino)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide (CID 46940758) is 2-(3,4-dichloro-N-methylanilino)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide.
What is the SMILES notation for 2-(3,4-dichloro-N-methylanilino)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
The canonical SMILES for 2-(3,4-dichloro-N-methylanilino)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide is COc1ccc(-c2cccc(C(CN3CCCC3)N(C)C(=O)CN(C)c3ccc(Cl)c(Cl)c3)c2)cc1.
What is the InChIKey of 2-(3,4-dichloro-N-methylanilino)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
The InChIKey is FZNFHEUYQGRHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N3O2/c1-32(24-11-14-26(30)27(31)18-24)20-29(35)33(2)28(19-34-15-4-5-16-34)23-8-6-7-22(17-23)21-9-12-25(36-3)13-10-21/h6-14,17-18,28H,4-5,15-16,19-20H2,1-3H3.
What are the key properties of 2-(3,4-dichloro-N-methylanilino)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
2-(3,4-dichloro-N-methylanilino)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide has a molecular weight of 526.51 g/mol, XLogP of 6.40, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloro-N-methylanilino)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide is sourced from PubChem (CID 46940758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).