N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methoxybenzamide

C23H20ClN3O3 — CID 2892093

IUPACN-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/C(=C\c2ccc(Cl)cc2)C(=O)NCc2ccncc2)cc1
InChIInChI=1S/C23H20ClN3O3/c1-30-20-8-4-18(5-9-20)22(28)27-21(14-16-2-6-19(24)7-3-16)23(29)26-15-17-10-12-25-13-11-17/h2-14H,15H2,1H3,(H,26,29)(H,27,28)/b21-14-
InChIKeyPMQXZJVGLOBBOP-STZFKDTASA-N
MW421.88 g/mol
LogP3.83
Rot. Bonds7

About N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methoxybenzamide

N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methoxybenzamide (PubChem CID 2892093) has the molecular formula C23H20ClN3O3 and a molecular weight of 421.88 g/mol. Its IUPAC name is N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methoxybenzamide
PubChem CID2892093
Molecular FormulaC23H20ClN3O3
Molecular Weight421.88 g/mol
Exact Mass421.12
IUPAC NameN-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/C(=C\c2ccc(Cl)cc2)C(=O)NCc2ccncc2)cc1
InChIInChI=1S/C23H20ClN3O3/c1-30-20-8-4-18(5-9-20)22(28)27-21(14-16-2-6-19(24)7-3-16)23(29)26-15-17-10-12-25-13-11-17/h2-14H,15H2,1H3,(H,26,29)(H,27,28)/b21-14-
InChIKeyPMQXZJVGLOBBOP-STZFKDTASA-N
XLogP3.83
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methoxybenzamide (CID 2892093) is N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)N/C(=C\c2ccc(Cl)cc2)C(=O)NCc2ccncc2)cc1.
What is the InChIKey of N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methoxybenzamide?
The InChIKey is PMQXZJVGLOBBOP-STZFKDTASA-N. The full InChI is InChI=1S/C23H20ClN3O3/c1-30-20-8-4-18(5-9-20)22(28)27-21(14-16-2-6-19(24)7-3-16)23(29)26-15-17-10-12-25-13-11-17/h2-14H,15H2,1H3,(H,26,29)(H,27,28)/b21-14-.
What are the key properties of N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methoxybenzamide?
N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methoxybenzamide has a molecular weight of 421.88 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 2892093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).