3,4-dichloro-N-[2-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]benzamide

C22H25Cl2N3O3 — CID 25161822

IUPAC3,4-dichloro-N-[2-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]benzamide
SMILESCOc1ccccc1C(CNC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1
InChIInChI=1S/C22H25Cl2N3O3/c1-30-20-7-3-2-6-16(20)19(27-10-4-5-11-27)13-25-21(28)14-26-22(29)15-8-9-17(23)18(24)12-15/h2-3,6-9,12,19H,4-5,10-11,13-14H2,1H3,(H,25,28)(H,26,29)
InChIKeyPJVQWLBWFVCWTE-UHFFFAOYSA-N
MW450.37 g/mol
LogP3.69
Rot. Bonds8

About 3,4-dichloro-N-[2-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]benzamide

3,4-dichloro-N-[2-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]benzamide (PubChem CID 25161822) has the molecular formula C22H25Cl2N3O3 and a molecular weight of 450.37 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]benzamide
PubChem CID25161822
Molecular FormulaC22H25Cl2N3O3
Molecular Weight450.37 g/mol
Exact Mass449.13
IUPAC Name3,4-dichloro-N-[2-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]benzamide
SMILESCOc1ccccc1C(CNC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1
InChIInChI=1S/C22H25Cl2N3O3/c1-30-20-7-3-2-6-16(20)19(27-10-4-5-11-27)13-25-21(28)14-26-22(29)15-8-9-17(23)18(24)12-15/h2-3,6-9,12,19H,4-5,10-11,13-14H2,1H3,(H,25,28)(H,26,29)
InChIKeyPJVQWLBWFVCWTE-UHFFFAOYSA-N
XLogP3.69
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]benzamide (CID 25161822) is 3,4-dichloro-N-[2-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]benzamide is COc1ccccc1C(CNC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1.
What is the InChIKey of 3,4-dichloro-N-[2-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]benzamide?
The InChIKey is PJVQWLBWFVCWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O3/c1-30-20-7-3-2-6-16(20)19(27-10-4-5-11-27)13-25-21(28)14-26-22(29)15-8-9-17(23)18(24)12-15/h2-3,6-9,12,19H,4-5,10-11,13-14H2,1H3,(H,25,28)(H,26,29).
What are the key properties of 3,4-dichloro-N-[2-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]benzamide?
3,4-dichloro-N-[2-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]benzamide has a molecular weight of 450.37 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 25161822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).