3-(3,4-dichlorophenyl)-4-hydroxy-N-[1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]benzamide

C22H25Cl2N3O3 — CID 44535287

IUPAC3-(3,4-dichlorophenyl)-4-hydroxy-N-[1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]benzamide
SMILESCC(NC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCCN1CCCC1
InChIInChI=1S/C22H25Cl2N3O3/c1-14(21(29)25-8-11-27-9-2-3-10-27)26-22(30)16-5-7-20(28)17(12-16)15-4-6-18(23)19(24)13-15/h4-7,12-14,28H,2-3,8-11H2,1H3,(H,25,29)(H,26,30)
InChIKeyAMOOVGVLIMWHKV-UHFFFAOYSA-N
MW450.37 g/mol
LogP3.70
Rot. Bonds7

About 3-(3,4-dichlorophenyl)-4-hydroxy-N-[1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]benzamide

3-(3,4-dichlorophenyl)-4-hydroxy-N-[1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]benzamide (PubChem CID 44535287) has the molecular formula C22H25Cl2N3O3 and a molecular weight of 450.37 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-4-hydroxy-N-[1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]benzamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-4-hydroxy-N-[1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]benzamide
PubChem CID44535287
Molecular FormulaC22H25Cl2N3O3
Molecular Weight450.37 g/mol
Exact Mass449.13
IUPAC Name3-(3,4-dichlorophenyl)-4-hydroxy-N-[1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]benzamide
SMILESCC(NC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCCN1CCCC1
InChIInChI=1S/C22H25Cl2N3O3/c1-14(21(29)25-8-11-27-9-2-3-10-27)26-22(30)16-5-7-20(28)17(12-16)15-4-6-18(23)19(24)13-15/h4-7,12-14,28H,2-3,8-11H2,1H3,(H,25,29)(H,26,30)
InChIKeyAMOOVGVLIMWHKV-UHFFFAOYSA-N
XLogP3.70
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-4-hydroxy-N-[1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]benzamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-4-hydroxy-N-[1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]benzamide (CID 44535287) is 3-(3,4-dichlorophenyl)-4-hydroxy-N-[1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]benzamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-4-hydroxy-N-[1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]benzamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-4-hydroxy-N-[1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]benzamide is CC(NC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCCN1CCCC1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-4-hydroxy-N-[1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]benzamide?
The InChIKey is AMOOVGVLIMWHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O3/c1-14(21(29)25-8-11-27-9-2-3-10-27)26-22(30)16-5-7-20(28)17(12-16)15-4-6-18(23)19(24)13-15/h4-7,12-14,28H,2-3,8-11H2,1H3,(H,25,29)(H,26,30).
What are the key properties of 3-(3,4-dichlorophenyl)-4-hydroxy-N-[1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]benzamide?
3-(3,4-dichlorophenyl)-4-hydroxy-N-[1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]benzamide has a molecular weight of 450.37 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-4-hydroxy-N-[1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]benzamide is sourced from PubChem (CID 44535287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).