N-[3-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide

C22H17Cl2N3O2 — CID 55903196

IUPACN-[3-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCc1cccc(NC(=O)c2ccncc2)c1
InChIInChI=1S/C22H17Cl2N3O2/c23-19-6-4-15(13-20(19)24)5-7-21(28)26-14-16-2-1-3-18(12-16)27-22(29)17-8-10-25-11-9-17/h1-13H,14H2,(H,26,28)(H,27,29)/b7-5+
InChIKeyMFGLJSARUJUVKP-FNORWQNLSA-N
MW426.30 g/mol
LogP4.97
Rot. Bonds6

About N-[3-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide

N-[3-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide (PubChem CID 55903196) has the molecular formula C22H17Cl2N3O2 and a molecular weight of 426.30 g/mol. Its IUPAC name is N-[3-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide
PubChem CID55903196
Molecular FormulaC22H17Cl2N3O2
Molecular Weight426.30 g/mol
Exact Mass425.07
IUPAC NameN-[3-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCc1cccc(NC(=O)c2ccncc2)c1
InChIInChI=1S/C22H17Cl2N3O2/c23-19-6-4-15(13-20(19)24)5-7-21(28)26-14-16-2-1-3-18(12-16)27-22(29)17-8-10-25-11-9-17/h1-13H,14H2,(H,26,28)(H,27,29)/b7-5+
InChIKeyMFGLJSARUJUVKP-FNORWQNLSA-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

N-[3-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide
CID 55902946
3-(3,4-dichlorophenyl)-N-[[3-[[3-(3,4-dichlorophenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
CID 3261410
(E)-N-benzyl-3-(3,4-dichlorophenyl)prop-2-enamide
CID 898158
N-[3-[[[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]pyridine-3-carboxamide
CID 108926500
N-[3-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]phenyl]pyridine-4-carboxamide
CID 55904223
3-fluoro-N-[3-[[3-(3-fluorophenyl)prop-2-enoylamino]methyl]phenyl]benzamide
CID 55894437
N-[3-(benzamidomethyl)phenyl]pyridine-4-carboxamide
CID 166187411
N-[3-[[[2-(4-chlorophenyl)acetyl]amino]methyl]phenyl]pyridine-4-carboxamide
CID 47064649
3-(3,4-dichlorophenyl)-N-[3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 4675079
3-(3,4-dichlorophenyl)-N-pyridin-4-ylprop-2-enamide
CID 3485585
(E)-3-(4-acetamidophenyl)-N-[(3-chlorophenyl)methyl]prop-2-enamide
CID 51333626
4-fluoro-N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]benzamide
CID 60535638

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide?
The IUPAC name of N-[3-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide (CID 55903196) is N-[3-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide?
The canonical SMILES for N-[3-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCc1cccc(NC(=O)c2ccncc2)c1.
What is the InChIKey of N-[3-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide?
The InChIKey is MFGLJSARUJUVKP-FNORWQNLSA-N. The full InChI is InChI=1S/C22H17Cl2N3O2/c23-19-6-4-15(13-20(19)24)5-7-21(28)26-14-16-2-1-3-18(12-16)27-22(29)17-8-10-25-11-9-17/h1-13H,14H2,(H,26,28)(H,27,29)/b7-5+.
What are the key properties of N-[3-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide?
N-[3-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide 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 N-[3-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 55903196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).