4-methyl-N-[(E)-1-[(2R)-2-methyl-2H-chromen-3-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide

C27H25N3O3 — CID 98464230

IUPAC4-methyl-N-[(E)-1-[(2R)-2-methyl-2H-chromen-3-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
SMILESCc1ccc(C(=O)N/C(=C/C2=Cc3ccccc3O[C@@H]2C)C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C27H25N3O3/c1-18-9-11-21(12-10-18)26(31)30-24(27(32)29-17-20-6-5-13-28-16-20)15-23-14-22-7-3-4-8-25(22)33-19(23)2/h3-16,19H,17H2,1-2H3,(H,29,32)(H,30,31)/b24-15+/t19-/m1/s1
InChIKeyHICXIJXVEJHKJH-IERINAHZSA-N
MW439.52 g/mol
LogP4.18
Rot. Bonds6

About 4-methyl-N-[(E)-1-[(2R)-2-methyl-2H-chromen-3-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide

4-methyl-N-[(E)-1-[(2R)-2-methyl-2H-chromen-3-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide (PubChem CID 98464230) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-methyl-N-[(E)-1-[(2R)-2-methyl-2H-chromen-3-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[(E)-1-[(2R)-2-methyl-2H-chromen-3-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
PubChem CID98464230
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name4-methyl-N-[(E)-1-[(2R)-2-methyl-2H-chromen-3-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
SMILESCc1ccc(C(=O)N/C(=C/C2=Cc3ccccc3O[C@@H]2C)C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C27H25N3O3/c1-18-9-11-21(12-10-18)26(31)30-24(27(32)29-17-20-6-5-13-28-16-20)15-23-14-22-7-3-4-8-25(22)33-19(23)2/h3-16,19H,17H2,1-2H3,(H,29,32)(H,30,31)/b24-15+/t19-/m1/s1
InChIKeyHICXIJXVEJHKJH-IERINAHZSA-N
XLogP4.18
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.18
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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Related Compounds

N-[3-(benzylamino)-1-(2-methyl-2H-chromen-3-yl)-3-oxoprop-1-en-2-yl]-4-chlorobenzamide
CID 2892258
4-chloro-N-[(Z)-1-(2-methyl-2H-chromen-3-yl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide
CID 19260541
N-[1-(furan-2-yl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
CID 675144
4-methoxy-N-[(E)-3-oxo-1-phenyl-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
CID 2131950
N-[(Z)-3-(benzylamino)-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 7463615
N-[(E)-3-(benzylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 2252632
N-[1-(4-bromophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
CID 4279184
N-[(Z)-1-(furan-2-yl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]-2-methoxybenzamide
CID 57382769
2-chloro-N-[(Z)-1-(furan-2-yl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
CID 57382767
N-[(Z)-1-(furan-2-yl)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2131809
N-[1-(furan-2-yl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]-3-methoxybenzamide
CID 76532197
4-methyl-N-[(Z)-3-oxo-1-(3-phenoxyphenyl)-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide
CID 2891594

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(E)-1-[(2R)-2-methyl-2H-chromen-3-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide?
The IUPAC name of 4-methyl-N-[(E)-1-[(2R)-2-methyl-2H-chromen-3-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide (CID 98464230) is 4-methyl-N-[(E)-1-[(2R)-2-methyl-2H-chromen-3-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[(E)-1-[(2R)-2-methyl-2H-chromen-3-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide?
The canonical SMILES for 4-methyl-N-[(E)-1-[(2R)-2-methyl-2H-chromen-3-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide is Cc1ccc(C(=O)N/C(=C/C2=Cc3ccccc3O[C@@H]2C)C(=O)NCc2cccnc2)cc1.
What is the InChIKey of 4-methyl-N-[(E)-1-[(2R)-2-methyl-2H-chromen-3-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide?
The InChIKey is HICXIJXVEJHKJH-IERINAHZSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-18-9-11-21(12-10-18)26(31)30-24(27(32)29-17-20-6-5-13-28-16-20)15-23-14-22-7-3-4-8-25(22)33-19(23)2/h3-16,19H,17H2,1-2H3,(H,29,32)(H,30,31)/b24-15+/t19-/m1/s1.
What are the key properties of 4-methyl-N-[(E)-1-[(2R)-2-methyl-2H-chromen-3-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide?
4-methyl-N-[(E)-1-[(2R)-2-methyl-2H-chromen-3-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide has a molecular weight of 439.52 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(E)-1-[(2R)-2-methyl-2H-chromen-3-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 98464230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).