acetaldehyde;5-[(2Z,4E)-2-ethenyl-5-methyl-6-(2-oxo-1-pyridinyl)hexa-2,4-dienyl]-N-[2-[2-(ethylamino)-5-methylphenyl]-2-iminoethyl]pyridine-3-carboxamide

C33H39N5O3 — CID 144881308

IUPACacetaldehyde;5-[(2Z,4E)-2-ethenyl-5-methyl-6-(2-oxo-1-pyridinyl)hexa-2,4-dienyl]-N-[2-[2-(ethylamino)-5-methylphenyl]-2-iminoethyl]pyridine-3-carboxamide
SMILESCC=O.[H]/N=C(\CNC(=O)c1cncc(C/C(C=C)=C/C=C(\C)Cn2ccccc2=O)c1)c1cc(C)ccc1NCC
InChIInChI=1S/C31H35N5O2.C2H4O/c1-5-24(12-10-23(4)21-36-14-8-7-9-30(36)37)16-25-17-26(19-33-18-25)31(38)35-20-28(32)27-15-22(3)11-13-29(27)34-6-2;1-2-3/h5,7-15,17-19,32,34H,1,6,16,20-21H2,2-4H3,(H,35,38);2H,1H3/b23-10+,24-12+,32-28+;
InChIKeyWLPHOAPCFYAQMA-XCTMPENASA-N
MW553.71 g/mol
LogP5.29
Rot. Bonds12

About acetaldehyde;5-[(2Z,4E)-2-ethenyl-5-methyl-6-(2-oxo-1-pyridinyl)hexa-2,4-dienyl]-N-[2-[2-(ethylamino)-5-methylphenyl]-2-iminoethyl]pyridine-3-carboxamide

acetaldehyde;5-[(2Z,4E)-2-ethenyl-5-methyl-6-(2-oxo-1-pyridinyl)hexa-2,4-dienyl]-N-[2-[2-(ethylamino)-5-methylphenyl]-2-iminoethyl]pyridine-3-carboxamide (PubChem CID 144881308) has the molecular formula C33H39N5O3 and a molecular weight of 553.71 g/mol. Its IUPAC name is acetaldehyde;5-[(2Z,4E)-2-ethenyl-5-methyl-6-(2-oxo-1-pyridinyl)hexa-2,4-dienyl]-N-[2-[2-(ethylamino)-5-methylphenyl]-2-iminoethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Nameacetaldehyde;5-[(2Z,4E)-2-ethenyl-5-methyl-6-(2-oxo-1-pyridinyl)hexa-2,4-dienyl]-N-[2-[2-(ethylamino)-5-methylphenyl]-2-iminoethyl]pyridine-3-carboxamide
PubChem CID144881308
Molecular FormulaC33H39N5O3
Molecular Weight553.71 g/mol
Exact Mass553.31
IUPAC Nameacetaldehyde;5-[(2Z,4E)-2-ethenyl-5-methyl-6-(2-oxo-1-pyridinyl)hexa-2,4-dienyl]-N-[2-[2-(ethylamino)-5-methylphenyl]-2-iminoethyl]pyridine-3-carboxamide
SMILESCC=O.[H]/N=C(\CNC(=O)c1cncc(C/C(C=C)=C/C=C(\C)Cn2ccccc2=O)c1)c1cc(C)ccc1NCC
InChIInChI=1S/C31H35N5O2.C2H4O/c1-5-24(12-10-23(4)21-36-14-8-7-9-30(36)37)16-25-17-26(19-33-18-25)31(38)35-20-28(32)27-15-22(3)11-13-29(27)34-6-2;1-2-3/h5,7-15,17-19,32,34H,1,6,16,20-21H2,2-4H3,(H,35,38);2H,1H3/b23-10+,24-12+,32-28+;
InChIKeyWLPHOAPCFYAQMA-XCTMPENASA-N
XLogP5.29
TPSA116.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.71
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-[(2Z,4E)-2-ethenyl-5-methyl-6-(2-oxo-1-pyridinyl)hexa-2,4-dienyl]-N-(2-iminopropyl)pyridine-3-carboxamide
CID 144881375
5-[(2Z,4E)-6-acetamido-2-ethenyl-5-methylhexa-2,4-dienyl]-N-[[5-[(Z)-but-2-en-2-yl]-4-ethyl-2-fluorophenyl]methyl]pyridine-3-carboxamide
CID 144881417
N-[(E)-2-(4-chloro-2-methylphenyl)pent-2-enyl]-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide
CID 144881429
5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[2-(2-amino-5-chlorophenyl)-2-iminoethyl]pyridine-3-carboxamide
CID 144881066
5-bromo-N'-[2-(2-oxo-1-pyridinyl)acetyl]pyridine-3-carbohydrazide
CID 9077503
N-[(6-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide
CID 118213060
2-(ethylamino)-5-methyl-N-phenylbenzamide
CID 62509479
N-(2-iminopropyl)-3-[4-[(2-oxo-1-pyridinyl)methyl]anilino]benzamide;methanamine
CID 144881007
2-(ethylamino)-5-methyl-N-propylbenzamide
CID 62509654
2,5-dimethyl-N'-[2-(2-oxo-1-pyridinyl)acetyl]benzohydrazide
CID 9077511
methyl 2-[[(3Z)-4-amino-2-imino-3-methylhexa-3,5-dienoyl]amino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate
CID 144881428
1-[[4-[3-[5-(2-amino-5-methylphenyl)-5-imino-2-methylpent-2-enoyl]benzoyl]phenyl]methyl]pyridin-2-one
CID 144880827

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;5-[(2Z,4E)-2-ethenyl-5-methyl-6-(2-oxo-1-pyridinyl)hexa-2,4-dienyl]-N-[2-[2-(ethylamino)-5-methylphenyl]-2-iminoethyl]pyridine-3-carboxamide?
The IUPAC name of acetaldehyde;5-[(2Z,4E)-2-ethenyl-5-methyl-6-(2-oxo-1-pyridinyl)hexa-2,4-dienyl]-N-[2-[2-(ethylamino)-5-methylphenyl]-2-iminoethyl]pyridine-3-carboxamide (CID 144881308) is acetaldehyde;5-[(2Z,4E)-2-ethenyl-5-methyl-6-(2-oxo-1-pyridinyl)hexa-2,4-dienyl]-N-[2-[2-(ethylamino)-5-methylphenyl]-2-iminoethyl]pyridine-3-carboxamide.
What is the SMILES notation for acetaldehyde;5-[(2Z,4E)-2-ethenyl-5-methyl-6-(2-oxo-1-pyridinyl)hexa-2,4-dienyl]-N-[2-[2-(ethylamino)-5-methylphenyl]-2-iminoethyl]pyridine-3-carboxamide?
The canonical SMILES for acetaldehyde;5-[(2Z,4E)-2-ethenyl-5-methyl-6-(2-oxo-1-pyridinyl)hexa-2,4-dienyl]-N-[2-[2-(ethylamino)-5-methylphenyl]-2-iminoethyl]pyridine-3-carboxamide is CC=O.[H]/N=C(\CNC(=O)c1cncc(C/C(C=C)=C/C=C(\C)Cn2ccccc2=O)c1)c1cc(C)ccc1NCC.
What is the InChIKey of acetaldehyde;5-[(2Z,4E)-2-ethenyl-5-methyl-6-(2-oxo-1-pyridinyl)hexa-2,4-dienyl]-N-[2-[2-(ethylamino)-5-methylphenyl]-2-iminoethyl]pyridine-3-carboxamide?
The InChIKey is WLPHOAPCFYAQMA-XCTMPENASA-N. The full InChI is InChI=1S/C31H35N5O2.C2H4O/c1-5-24(12-10-23(4)21-36-14-8-7-9-30(36)37)16-25-17-26(19-33-18-25)31(38)35-20-28(32)27-15-22(3)11-13-29(27)34-6-2;1-2-3/h5,7-15,17-19,32,34H,1,6,16,20-21H2,2-4H3,(H,35,38);2H,1H3/b23-10+,24-12+,32-28+;.
What are the key properties of acetaldehyde;5-[(2Z,4E)-2-ethenyl-5-methyl-6-(2-oxo-1-pyridinyl)hexa-2,4-dienyl]-N-[2-[2-(ethylamino)-5-methylphenyl]-2-iminoethyl]pyridine-3-carboxamide?
acetaldehyde;5-[(2Z,4E)-2-ethenyl-5-methyl-6-(2-oxo-1-pyridinyl)hexa-2,4-dienyl]-N-[2-[2-(ethylamino)-5-methylphenyl]-2-iminoethyl]pyridine-3-carboxamide has a molecular weight of 553.71 g/mol, XLogP of 5.29, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;5-[(2Z,4E)-2-ethenyl-5-methyl-6-(2-oxo-1-pyridinyl)hexa-2,4-dienyl]-N-[2-[2-(ethylamino)-5-methylphenyl]-2-iminoethyl]pyridine-3-carboxamide is sourced from PubChem (CID 144881308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).