[1-(3,4-dichlorophenyl)-2-[methyl-(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl] acetate

C23H26Cl2N2O3 — CID 10072390

IUPAC[1-(3,4-dichlorophenyl)-2-[methyl-(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl] acetate
SMILESCC(=O)OC(C(=O)N(C)C(CN1CCCC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H26Cl2N2O3/c1-16(28)30-22(18-10-11-19(24)20(25)14-18)23(29)26(2)21(15-27-12-6-7-13-27)17-8-4-3-5-9-17/h3-5,8-11,14,21-22H,6-7,12-13,15H2,1-2H3
InChIKeyJLGNMCHPUKEWHS-UHFFFAOYSA-N
MW449.38 g/mol
LogP4.89
Rot. Bonds7

About [1-(3,4-dichlorophenyl)-2-[methyl-(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl] acetate

[1-(3,4-dichlorophenyl)-2-[methyl-(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl] acetate (PubChem CID 10072390) has the molecular formula C23H26Cl2N2O3 and a molecular weight of 449.38 g/mol. Its IUPAC name is [1-(3,4-dichlorophenyl)-2-[methyl-(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[1-(3,4-dichlorophenyl)-2-[methyl-(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl] acetate
PubChem CID10072390
Molecular FormulaC23H26Cl2N2O3
Molecular Weight449.38 g/mol
Exact Mass448.13
IUPAC Name[1-(3,4-dichlorophenyl)-2-[methyl-(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl] acetate
SMILESCC(=O)OC(C(=O)N(C)C(CN1CCCC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H26Cl2N2O3/c1-16(28)30-22(18-10-11-19(24)20(25)14-18)23(29)26(2)21(15-27-12-6-7-13-27)17-8-4-3-5-9-17/h3-5,8-11,14,21-22H,6-7,12-13,15H2,1-2H3
InChIKeyJLGNMCHPUKEWHS-UHFFFAOYSA-N
XLogP4.89
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dichlorophenyl)-2-[methyl-(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl] acetate?
The IUPAC name of [1-(3,4-dichlorophenyl)-2-[methyl-(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl] acetate (CID 10072390) is [1-(3,4-dichlorophenyl)-2-[methyl-(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl] acetate.
What is the SMILES notation for [1-(3,4-dichlorophenyl)-2-[methyl-(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl] acetate?
The canonical SMILES for [1-(3,4-dichlorophenyl)-2-[methyl-(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl] acetate is CC(=O)OC(C(=O)N(C)C(CN1CCCC1)c1ccccc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [1-(3,4-dichlorophenyl)-2-[methyl-(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl] acetate?
The InChIKey is JLGNMCHPUKEWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O3/c1-16(28)30-22(18-10-11-19(24)20(25)14-18)23(29)26(2)21(15-27-12-6-7-13-27)17-8-4-3-5-9-17/h3-5,8-11,14,21-22H,6-7,12-13,15H2,1-2H3.
What are the key properties of [1-(3,4-dichlorophenyl)-2-[methyl-(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl] acetate?
[1-(3,4-dichlorophenyl)-2-[methyl-(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl] acetate has a molecular weight of 449.38 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dichlorophenyl)-2-[methyl-(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl] acetate is sourced from PubChem (CID 10072390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).