4-[[[4-[(E)-2-(3-chlorophenyl)-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoyl]amino]methyl]benzamide

C27H24ClN3O3 — CID 70265458

IUPAC4-[[[4-[(E)-2-(3-chlorophenyl)-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoyl]amino]methyl]benzamide
SMILESNC(=O)c1ccc(CNC(=O)c2ccc(/C=C(/C(=O)NC3CC3)c3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C27H24ClN3O3/c28-22-3-1-2-21(15-22)24(27(34)31-23-12-13-23)14-17-4-10-20(11-5-17)26(33)30-16-18-6-8-19(9-7-18)25(29)32/h1-11,14-15,23H,12-13,16H2,(H2,29,32)(H,30,33)(H,31,34)/b24-14+
InChIKeyOOEBGRIUTGUHIG-ZVHZXABRSA-N
MW473.96 g/mol
LogP4.19
Rot. Bonds8

About 4-[[[4-[(E)-2-(3-chlorophenyl)-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoyl]amino]methyl]benzamide

4-[[[4-[(E)-2-(3-chlorophenyl)-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoyl]amino]methyl]benzamide (PubChem CID 70265458) has the molecular formula C27H24ClN3O3 and a molecular weight of 473.96 g/mol. Its IUPAC name is 4-[[[4-[(E)-2-(3-chlorophenyl)-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoyl]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[4-[(E)-2-(3-chlorophenyl)-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoyl]amino]methyl]benzamide
PubChem CID70265458
Molecular FormulaC27H24ClN3O3
Molecular Weight473.96 g/mol
Exact Mass473.15
IUPAC Name4-[[[4-[(E)-2-(3-chlorophenyl)-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoyl]amino]methyl]benzamide
SMILESNC(=O)c1ccc(CNC(=O)c2ccc(/C=C(/C(=O)NC3CC3)c3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C27H24ClN3O3/c28-22-3-1-2-21(15-22)24(27(34)31-23-12-13-23)14-17-4-10-20(11-5-17)26(33)30-16-18-6-8-19(9-7-18)25(29)32/h1-11,14-15,23H,12-13,16H2,(H2,29,32)(H,30,33)(H,31,34)/b24-14+
InChIKeyOOEBGRIUTGUHIG-ZVHZXABRSA-N
XLogP4.19
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[(E)-2-(3-chlorophenyl)-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoyl]amino]methyl]benzamide?
The IUPAC name of 4-[[[4-[(E)-2-(3-chlorophenyl)-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoyl]amino]methyl]benzamide (CID 70265458) is 4-[[[4-[(E)-2-(3-chlorophenyl)-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoyl]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[4-[(E)-2-(3-chlorophenyl)-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoyl]amino]methyl]benzamide?
The canonical SMILES for 4-[[[4-[(E)-2-(3-chlorophenyl)-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoyl]amino]methyl]benzamide is NC(=O)c1ccc(CNC(=O)c2ccc(/C=C(/C(=O)NC3CC3)c3cccc(Cl)c3)cc2)cc1.
What is the InChIKey of 4-[[[4-[(E)-2-(3-chlorophenyl)-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoyl]amino]methyl]benzamide?
The InChIKey is OOEBGRIUTGUHIG-ZVHZXABRSA-N. The full InChI is InChI=1S/C27H24ClN3O3/c28-22-3-1-2-21(15-22)24(27(34)31-23-12-13-23)14-17-4-10-20(11-5-17)26(33)30-16-18-6-8-19(9-7-18)25(29)32/h1-11,14-15,23H,12-13,16H2,(H2,29,32)(H,30,33)(H,31,34)/b24-14+.
What are the key properties of 4-[[[4-[(E)-2-(3-chlorophenyl)-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoyl]amino]methyl]benzamide?
4-[[[4-[(E)-2-(3-chlorophenyl)-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoyl]amino]methyl]benzamide has a molecular weight of 473.96 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[(E)-2-(3-chlorophenyl)-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoyl]amino]methyl]benzamide is sourced from PubChem (CID 70265458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).