N-[3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide

C23H20ClN3O4 — CID 39676845

IUPACN-[3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide
SMILESCOc1cc(/C=C/C(=O)Nc2cccc(NC(=O)c3ccncc3)c2)cc(Cl)c1OC
InChIInChI=1S/C23H20ClN3O4/c1-30-20-13-15(12-19(24)22(20)31-2)6-7-21(28)26-17-4-3-5-18(14-17)27-23(29)16-8-10-25-11-9-16/h3-14H,1-2H3,(H,26,28)(H,27,29)/b7-6+
InChIKeyYXUBFNXBRDWHCF-VOTSOKGWSA-N
MW437.88 g/mol
LogP4.66
Rot. Bonds7

About N-[3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide

N-[3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide (PubChem CID 39676845) has the molecular formula C23H20ClN3O4 and a molecular weight of 437.88 g/mol. Its IUPAC name is N-[3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide
PubChem CID39676845
Molecular FormulaC23H20ClN3O4
Molecular Weight437.88 g/mol
Exact Mass437.11
IUPAC NameN-[3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide
SMILESCOc1cc(/C=C/C(=O)Nc2cccc(NC(=O)c3ccncc3)c2)cc(Cl)c1OC
InChIInChI=1S/C23H20ClN3O4/c1-30-20-13-15(12-19(24)22(20)31-2)6-7-21(28)26-17-4-3-5-18(14-17)27-23(29)16-8-10-25-11-9-16/h3-14H,1-2H3,(H,26,28)(H,27,29)/b7-6+
InChIKeyYXUBFNXBRDWHCF-VOTSOKGWSA-N
XLogP4.66
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide
CID 55610614
(E)-N-pyridin-4-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 807639
N-(3-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 716117
N-(3-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 1320377
(E)-N-(3-acetamidophenyl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 26103186
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]prop-2-enamide
CID 55735522
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 9341499
methyl 3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate
CID 3338274
N-[3-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide
CID 46568454
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-hydroxyphenyl)prop-2-enamide
CID 78783176
N-[4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanamide
CID 26679759
3-chloro-N-[3-[[(E)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 2066848

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide?
The IUPAC name of N-[3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide (CID 39676845) is N-[3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide?
The canonical SMILES for N-[3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide is COc1cc(/C=C/C(=O)Nc2cccc(NC(=O)c3ccncc3)c2)cc(Cl)c1OC.
What is the InChIKey of N-[3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide?
The InChIKey is YXUBFNXBRDWHCF-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H20ClN3O4/c1-30-20-13-15(12-19(24)22(20)31-2)6-7-21(28)26-17-4-3-5-18(14-17)27-23(29)16-8-10-25-11-9-16/h3-14H,1-2H3,(H,26,28)(H,27,29)/b7-6+.
What are the key properties of N-[3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide?
N-[3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide has a molecular weight of 437.88 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 39676845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).