3-(3,4-dichlorophenyl)-4-hydroxy-N-[6-oxo-6-(2-pyrrolidin-1-ylethylamino)hexyl]benzamide

C25H31Cl2N3O3 — CID 44535286

IUPAC3-(3,4-dichlorophenyl)-4-hydroxy-N-[6-oxo-6-(2-pyrrolidin-1-ylethylamino)hexyl]benzamide
SMILESO=C(CCCCCNC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1)NCCN1CCCC1
InChIInChI=1S/C25H31Cl2N3O3/c26-21-9-7-18(17-22(21)27)20-16-19(8-10-23(20)31)25(33)29-11-3-1-2-6-24(32)28-12-15-30-13-4-5-14-30/h7-10,16-17,31H,1-6,11-15H2,(H,28,32)(H,29,33)
InChIKeyZYKYCTOAEWOQQP-UHFFFAOYSA-N
MW492.45 g/mol
LogP4.87
Rot. Bonds11

About 3-(3,4-dichlorophenyl)-4-hydroxy-N-[6-oxo-6-(2-pyrrolidin-1-ylethylamino)hexyl]benzamide

3-(3,4-dichlorophenyl)-4-hydroxy-N-[6-oxo-6-(2-pyrrolidin-1-ylethylamino)hexyl]benzamide (PubChem CID 44535286) has the molecular formula C25H31Cl2N3O3 and a molecular weight of 492.45 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-4-hydroxy-N-[6-oxo-6-(2-pyrrolidin-1-ylethylamino)hexyl]benzamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-4-hydroxy-N-[6-oxo-6-(2-pyrrolidin-1-ylethylamino)hexyl]benzamide
PubChem CID44535286
Molecular FormulaC25H31Cl2N3O3
Molecular Weight492.45 g/mol
Exact Mass491.17
IUPAC Name3-(3,4-dichlorophenyl)-4-hydroxy-N-[6-oxo-6-(2-pyrrolidin-1-ylethylamino)hexyl]benzamide
SMILESO=C(CCCCCNC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1)NCCN1CCCC1
InChIInChI=1S/C25H31Cl2N3O3/c26-21-9-7-18(17-22(21)27)20-16-19(8-10-23(20)31)25(33)29-11-3-1-2-6-24(32)28-12-15-30-13-4-5-14-30/h7-10,16-17,31H,1-6,11-15H2,(H,28,32)(H,29,33)
InChIKeyZYKYCTOAEWOQQP-UHFFFAOYSA-N
XLogP4.87
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-4-hydroxy-N-[6-oxo-6-(2-pyrrolidin-1-ylethylamino)hexyl]benzamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-4-hydroxy-N-[6-oxo-6-(2-pyrrolidin-1-ylethylamino)hexyl]benzamide (CID 44535286) is 3-(3,4-dichlorophenyl)-4-hydroxy-N-[6-oxo-6-(2-pyrrolidin-1-ylethylamino)hexyl]benzamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-4-hydroxy-N-[6-oxo-6-(2-pyrrolidin-1-ylethylamino)hexyl]benzamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-4-hydroxy-N-[6-oxo-6-(2-pyrrolidin-1-ylethylamino)hexyl]benzamide is O=C(CCCCCNC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1)NCCN1CCCC1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-4-hydroxy-N-[6-oxo-6-(2-pyrrolidin-1-ylethylamino)hexyl]benzamide?
The InChIKey is ZYKYCTOAEWOQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N3O3/c26-21-9-7-18(17-22(21)27)20-16-19(8-10-23(20)31)25(33)29-11-3-1-2-6-24(32)28-12-15-30-13-4-5-14-30/h7-10,16-17,31H,1-6,11-15H2,(H,28,32)(H,29,33).
What are the key properties of 3-(3,4-dichlorophenyl)-4-hydroxy-N-[6-oxo-6-(2-pyrrolidin-1-ylethylamino)hexyl]benzamide?
3-(3,4-dichlorophenyl)-4-hydroxy-N-[6-oxo-6-(2-pyrrolidin-1-ylethylamino)hexyl]benzamide has a molecular weight of 492.45 g/mol, XLogP of 4.87, 11 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-[6-oxo-6-(2-pyrrolidin-1-ylethylamino)hexyl]benzamide is sourced from PubChem (CID 44535286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).