N-[3-[(2E)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C25H24N4O5 — CID 135613715

IUPACN-[3-[(2E)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(C=C(NC(=O)c2ccccc2)C(=O)N/N=C/c2c(CO)cnc(C)c2O)cc1
InChIInChI=1S/C25H24N4O5/c1-16-23(31)21(19(15-30)13-26-16)14-27-29-25(33)22(12-17-8-10-20(34-2)11-9-17)28-24(32)18-6-4-3-5-7-18/h3-14,30-31H,15H2,1-2H3,(H,28,32)(H,29,33)/b22-12?,27-14+
InChIKeyXTDYKPSMFIWQOE-BXALUESVSA-N
MW460.49 g/mol
LogP2.52
Rot. Bonds8

About N-[3-[(2E)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[3-[(2E)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 135613715) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is N-[3-[(2E)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(2E)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID135613715
Molecular FormulaC25H24N4O5
Molecular Weight460.49 g/mol
Exact Mass460.17
IUPAC NameN-[3-[(2E)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(C=C(NC(=O)c2ccccc2)C(=O)N/N=C/c2c(CO)cnc(C)c2O)cc1
InChIInChI=1S/C25H24N4O5/c1-16-23(31)21(19(15-30)13-26-16)14-27-29-25(33)22(12-17-8-10-20(34-2)11-9-17)28-24(32)18-6-4-3-5-7-18/h3-14,30-31H,15H2,1-2H3,(H,28,32)(H,29,33)/b22-12?,27-14+
InChIKeyXTDYKPSMFIWQOE-BXALUESVSA-N
XLogP2.52
TPSA133.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-[(2E)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide with MolForge

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Related Compounds

N-[(E)-3-[2-(anthracen-9-ylmethylidene)hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 129439037
N-[3-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2857122
N-[(Z)-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 135852210
N-[(E)-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 46496700
N-[(E)-3-[(2Z)-2-[(4-acetamidophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 92847415
N-[(E)-3-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 135910003
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-phenoxybenzamide
CID 135804202
N-[3-[2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 2856218
N-[(Z)-3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-(4-propoxyphenyl)prop-1-en-2-yl]benzamide
CID 129437546
4-amino-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 2642189
N-[(E)-3-[(2Z)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 136897276
N-[(Z)-3-[(2Z)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 46501237

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2E)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[3-[(2E)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 135613715) is N-[3-[(2E)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[3-[(2E)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[3-[(2E)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(C=C(NC(=O)c2ccccc2)C(=O)N/N=C/c2c(CO)cnc(C)c2O)cc1.
What is the InChIKey of N-[3-[(2E)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is XTDYKPSMFIWQOE-BXALUESVSA-N. The full InChI is InChI=1S/C25H24N4O5/c1-16-23(31)21(19(15-30)13-26-16)14-27-29-25(33)22(12-17-8-10-20(34-2)11-9-17)28-24(32)18-6-4-3-5-7-18/h3-14,30-31H,15H2,1-2H3,(H,28,32)(H,29,33)/b22-12?,27-14+.
What are the key properties of N-[3-[(2E)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[3-[(2E)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 460.49 g/mol, XLogP of 2.52, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2E)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 135613715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).