3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]amino]-N-(pyridin-2-ylmethyl)benzamide

C22H17Cl2N3O2 — CID 98827364

IUPAC3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]amino]-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(/C=C/c1cc(Cl)ccc1Cl)Nc1cccc(C(=O)NCc2ccccn2)c1
InChIInChI=1S/C22H17Cl2N3O2/c23-17-8-9-20(24)15(12-17)7-10-21(28)27-18-6-3-4-16(13-18)22(29)26-14-19-5-1-2-11-25-19/h1-13H,14H2,(H,26,29)(H,27,28)/b10-7+
InChIKeyPZFQAOQJMNKSDR-JXMROGBWSA-N
MW426.30 g/mol
LogP4.97
Rot. Bonds6

About 3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]amino]-N-(pyridin-2-ylmethyl)benzamide

3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]amino]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 98827364) has the molecular formula C22H17Cl2N3O2 and a molecular weight of 426.30 g/mol. Its IUPAC name is 3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]amino]-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]amino]-N-(pyridin-2-ylmethyl)benzamide
PubChem CID98827364
Molecular FormulaC22H17Cl2N3O2
Molecular Weight426.30 g/mol
Exact Mass425.07
IUPAC Name3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]amino]-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(/C=C/c1cc(Cl)ccc1Cl)Nc1cccc(C(=O)NCc2ccccn2)c1
InChIInChI=1S/C22H17Cl2N3O2/c23-17-8-9-20(24)15(12-17)7-10-21(28)27-18-6-3-4-16(13-18)22(29)26-14-19-5-1-2-11-25-19/h1-13H,14H2,(H,26,29)(H,27,28)/b10-7+
InChIKeyPZFQAOQJMNKSDR-JXMROGBWSA-N
XLogP4.97
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-tert-butylphenyl)prop-2-enoylamino]-N-(pyridin-2-ylmethyl)benzamide
CID 55782478
3-acetamido-N-(pyridin-2-ylmethyl)benzamide
CID 13177095
2-chloro-4-fluoro-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]benzamide
CID 55783783
N-(pyridin-2-ylmethyl)-3-(pyrimidin-2-ylamino)benzamide
CID 31860864
1-(4-chlorophenyl)-5-methyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 78885968
N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]furan-2-carboxamide
CID 17297031
3-(cyclopropylcarbamoylamino)-N-(pyridin-2-ylmethyl)benzamide
CID 47041310
(E)-3-(2,5-dichlorophenyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 55810478
1-N-(pyridin-2-ylmethyl)-3-N-sulfanylbenzene-1,3-dicarboxamide
CID 143484238
3-(2-chlorophenyl)-N-(3-chlorophenyl)prop-2-enamide
CID 692536
3-[(2-fluorophenyl)methylamino]-N-(pyridin-2-ylmethyl)benzamide
CID 71913514
1-(3-chlorophenyl)-5-oxo-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 55783616

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]amino]-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]amino]-N-(pyridin-2-ylmethyl)benzamide (CID 98827364) is 3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]amino]-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]amino]-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]amino]-N-(pyridin-2-ylmethyl)benzamide is O=C(/C=C/c1cc(Cl)ccc1Cl)Nc1cccc(C(=O)NCc2ccccn2)c1.
What is the InChIKey of 3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]amino]-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is PZFQAOQJMNKSDR-JXMROGBWSA-N. The full InChI is InChI=1S/C22H17Cl2N3O2/c23-17-8-9-20(24)15(12-17)7-10-21(28)27-18-6-3-4-16(13-18)22(29)26-14-19-5-1-2-11-25-19/h1-13H,14H2,(H,26,29)(H,27,28)/b10-7+.
What are the key properties of 3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]amino]-N-(pyridin-2-ylmethyl)benzamide?
3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]amino]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 426.30 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]amino]-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 98827364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).