N-[3-[1-[2-(1-anilinobut-3-en-2-ylideneamino)ethenylamino]ethyl]phenyl]-5-methylpyridine-3-carboxamide

C27H29N5O — CID 155749853

IUPACN-[3-[1-[2-(1-anilinobut-3-en-2-ylideneamino)ethenylamino]ethyl]phenyl]-5-methylpyridine-3-carboxamide
SMILESC=C/C(CNc1ccccc1)=N\C=CNC(C)c1cccc(NC(=O)c2cncc(C)c2)c1
InChIInChI=1S/C27H29N5O/c1-4-24(19-31-25-10-6-5-7-11-25)30-14-13-29-21(3)22-9-8-12-26(16-22)32-27(33)23-15-20(2)17-28-18-23/h4-18,21,29,31H,1,19H2,2-3H3,(H,32,33)/b14-13?,30-24+
InChIKeyQDXGPNOYBZVOBI-JFJIRQPKSA-N
MW439.56 g/mol
LogP5.50
Rot. Bonds10

About N-[3-[1-[2-(1-anilinobut-3-en-2-ylideneamino)ethenylamino]ethyl]phenyl]-5-methylpyridine-3-carboxamide

N-[3-[1-[2-(1-anilinobut-3-en-2-ylideneamino)ethenylamino]ethyl]phenyl]-5-methylpyridine-3-carboxamide (PubChem CID 155749853) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[3-[1-[2-(1-anilinobut-3-en-2-ylideneamino)ethenylamino]ethyl]phenyl]-5-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[1-[2-(1-anilinobut-3-en-2-ylideneamino)ethenylamino]ethyl]phenyl]-5-methylpyridine-3-carboxamide
PubChem CID155749853
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC NameN-[3-[1-[2-(1-anilinobut-3-en-2-ylideneamino)ethenylamino]ethyl]phenyl]-5-methylpyridine-3-carboxamide
SMILESC=C/C(CNc1ccccc1)=N\C=CNC(C)c1cccc(NC(=O)c2cncc(C)c2)c1
InChIInChI=1S/C27H29N5O/c1-4-24(19-31-25-10-6-5-7-11-25)30-14-13-29-21(3)22-9-8-12-26(16-22)32-27(33)23-15-20(2)17-28-18-23/h4-18,21,29,31H,1,19H2,2-3H3,(H,32,33)/b14-13?,30-24+
InChIKeyQDXGPNOYBZVOBI-JFJIRQPKSA-N
XLogP5.50
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[1-[[6-(ethenylamino)-5-methyl-3-pyridinyl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide
CID 155750025
N-[3-[(1S)-1-[(5-amino-4-ethenyl-3-pyridinyl)amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide;molecular hydrogen
CID 155750048
ethane;5-methyl-N-[3-[(1S)-1-[1-[(E)-3-methyl-1-(N-methylanilino)but-1-en-2-yl]iminopropan-2-ylamino]ethyl]phenyl]pyridine-3-carboxamide;molecular hydrogen
CID 155750410
5-methyl-N-[3-[1-(quinoxalin-2-ylamino)ethyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155438171
5-methyl-N-[3-[1-[(7-methyl-2-aza-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-yl)amino]ethyl]phenyl]pyridine-3-carboxamide
CID 155750544
5-methyl-N-[3-[(1S)-1-(thieno[3,2-b]pyridin-6-ylamino)ethyl]phenyl]pyridine-3-carboxamide
CID 155451356
5-methyl-N-[3-[(1S)-1-(pyrido[2,3-b]pyrazin-3-ylamino)ethyl]phenyl]pyridine-3-carboxamide
CID 155437884
5-methyl-N-(4-methylphenyl)pyridine-3-carboxamide
CID 143173797
3-N-phenyl-5-N-(4-propan-2-ylphenyl)pyridine-3,5-dicarboxamide
CID 109107769
5-tert-butyl-1-methyl-N-[3-[1-[2-[[(E)-1-(methylamino)hex-3-en-2-ylidene]amino]ethenylamino]ethyl]phenyl]pyrazole-3-carboxamide
CID 155750059
N-[3-[(1S)-1-[(7-methoxyquinolin-3-yl)amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide
CID 155451451
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-5-methylpyridine-3-carboxamide
CID 77072600

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-(1-anilinobut-3-en-2-ylideneamino)ethenylamino]ethyl]phenyl]-5-methylpyridine-3-carboxamide?
The IUPAC name of N-[3-[1-[2-(1-anilinobut-3-en-2-ylideneamino)ethenylamino]ethyl]phenyl]-5-methylpyridine-3-carboxamide (CID 155749853) is N-[3-[1-[2-(1-anilinobut-3-en-2-ylideneamino)ethenylamino]ethyl]phenyl]-5-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-[1-[2-(1-anilinobut-3-en-2-ylideneamino)ethenylamino]ethyl]phenyl]-5-methylpyridine-3-carboxamide?
The canonical SMILES for N-[3-[1-[2-(1-anilinobut-3-en-2-ylideneamino)ethenylamino]ethyl]phenyl]-5-methylpyridine-3-carboxamide is C=C/C(CNc1ccccc1)=N\C=CNC(C)c1cccc(NC(=O)c2cncc(C)c2)c1.
What is the InChIKey of N-[3-[1-[2-(1-anilinobut-3-en-2-ylideneamino)ethenylamino]ethyl]phenyl]-5-methylpyridine-3-carboxamide?
The InChIKey is QDXGPNOYBZVOBI-JFJIRQPKSA-N. The full InChI is InChI=1S/C27H29N5O/c1-4-24(19-31-25-10-6-5-7-11-25)30-14-13-29-21(3)22-9-8-12-26(16-22)32-27(33)23-15-20(2)17-28-18-23/h4-18,21,29,31H,1,19H2,2-3H3,(H,32,33)/b14-13?,30-24+.
What are the key properties of N-[3-[1-[2-(1-anilinobut-3-en-2-ylideneamino)ethenylamino]ethyl]phenyl]-5-methylpyridine-3-carboxamide?
N-[3-[1-[2-(1-anilinobut-3-en-2-ylideneamino)ethenylamino]ethyl]phenyl]-5-methylpyridine-3-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 5.50, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[2-(1-anilinobut-3-en-2-ylideneamino)ethenylamino]ethyl]phenyl]-5-methylpyridine-3-carboxamide is sourced from PubChem (CID 155749853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).