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

C24H22ClN3O4 — CID 55610614

IUPACN-[3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide
SMILESCCOc1c(Cl)cc(/C=C/C(=O)Nc2cccc(NC(=O)c3ccncc3)c2)cc1OC
InChIInChI=1S/C24H22ClN3O4/c1-3-32-23-20(25)13-16(14-21(23)31-2)7-8-22(29)27-18-5-4-6-19(15-18)28-24(30)17-9-11-26-12-10-17/h4-15H,3H2,1-2H3,(H,27,29)(H,28,30)/b8-7+
InChIKeyKXKKPRRRQFQQBX-BQYQJAHWSA-N
MW451.91 g/mol
LogP5.05
Rot. Bonds8

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

N-[3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide (PubChem CID 55610614) has the molecular formula C24H22ClN3O4 and a molecular weight of 451.91 g/mol. Its IUPAC name is N-[3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide
PubChem CID55610614
Molecular FormulaC24H22ClN3O4
Molecular Weight451.91 g/mol
Exact Mass451.13
IUPAC NameN-[3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide
SMILESCCOc1c(Cl)cc(/C=C/C(=O)Nc2cccc(NC(=O)c3ccncc3)c2)cc1OC
InChIInChI=1S/C24H22ClN3O4/c1-3-32-23-20(25)13-16(14-21(23)31-2)7-8-22(29)27-18-5-4-6-19(15-18)28-24(30)17-9-11-26-12-10-17/h4-15H,3H2,1-2H3,(H,27,29)(H,28,30)/b8-7+
InChIKeyKXKKPRRRQFQQBX-BQYQJAHWSA-N
XLogP5.05
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.91
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide with MolForge

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Related Compounds

N-[3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide
CID 39676845
(E)-N-(3-acetamidophenyl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 26103186
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(3,4-difluorophenyl)prop-2-enamide
CID 9165711
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 9341499
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-hydroxyphenyl)prop-2-enamide
CID 78783176
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide
CID 9342357
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 26208549
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-(3-cyanophenyl)prop-2-enamide
CID 26727852
3-chloro-4-ethoxy-5-methoxy-N-pyridin-3-ylbenzamide
CID 25343284
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]prop-2-enamide
CID 55540272
N'-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-4-ethoxybenzohydrazide
CID 9480415
N-[3-[(3-ethoxy-4-methoxybenzoyl)amino]phenyl]pyridine-4-carboxamide
CID 39676955

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide?
The IUPAC name of N-[3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide (CID 55610614) is N-[3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide?
The canonical SMILES for N-[3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide is CCOc1c(Cl)cc(/C=C/C(=O)Nc2cccc(NC(=O)c3ccncc3)c2)cc1OC.
What is the InChIKey of N-[3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide?
The InChIKey is KXKKPRRRQFQQBX-BQYQJAHWSA-N. The full InChI is InChI=1S/C24H22ClN3O4/c1-3-32-23-20(25)13-16(14-21(23)31-2)7-8-22(29)27-18-5-4-6-19(15-18)28-24(30)17-9-11-26-12-10-17/h4-15H,3H2,1-2H3,(H,27,29)(H,28,30)/b8-7+.
What are the key properties of N-[3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide?
N-[3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide has a molecular weight of 451.91 g/mol, XLogP of 5.05, 8 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-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 55610614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).