butane;N-[(1E)-2-(3-cyanobenzoyl)buta-1,3-dienyl]-N'-[(1-methylpiperidin-4-yl)methyl]ethanimidamide

C25H36N4O — CID 145196863

IUPACbutane;N-[(1E)-2-(3-cyanobenzoyl)buta-1,3-dienyl]-N'-[(1-methylpiperidin-4-yl)methyl]ethanimidamide
SMILESC=C/C(=C\N/C(C)=N/CC1CCN(C)CC1)C(=O)c1cccc(C#N)c1.CCCC
InChIInChI=1S/C21H26N4O.C4H10/c1-4-19(21(26)20-7-5-6-18(12-20)13-22)15-24-16(2)23-14-17-8-10-25(3)11-9-17;1-3-4-2/h4-7,12,15,17H,1,8-11,14H2,2-3H3,(H,23,24);3-4H2,1-2H3/b19-15+;
InChIKeyXZHWJPFOBKFZSA-QTCZRQAZSA-N
MW408.59 g/mol
LogP4.97
Rot. Bonds7

About butane;N-[(1E)-2-(3-cyanobenzoyl)buta-1,3-dienyl]-N'-[(1-methylpiperidin-4-yl)methyl]ethanimidamide

butane;N-[(1E)-2-(3-cyanobenzoyl)buta-1,3-dienyl]-N'-[(1-methylpiperidin-4-yl)methyl]ethanimidamide (PubChem CID 145196863) has the molecular formula C25H36N4O and a molecular weight of 408.59 g/mol. Its IUPAC name is butane;N-[(1E)-2-(3-cyanobenzoyl)buta-1,3-dienyl]-N'-[(1-methylpiperidin-4-yl)methyl]ethanimidamide.

Molecular Properties

Compound Namebutane;N-[(1E)-2-(3-cyanobenzoyl)buta-1,3-dienyl]-N'-[(1-methylpiperidin-4-yl)methyl]ethanimidamide
PubChem CID145196863
Molecular FormulaC25H36N4O
Molecular Weight408.59 g/mol
Exact Mass408.29
IUPAC Namebutane;N-[(1E)-2-(3-cyanobenzoyl)buta-1,3-dienyl]-N'-[(1-methylpiperidin-4-yl)methyl]ethanimidamide
SMILESC=C/C(=C\N/C(C)=N/CC1CCN(C)CC1)C(=O)c1cccc(C#N)c1.CCCC
InChIInChI=1S/C21H26N4O.C4H10/c1-4-19(21(26)20-7-5-6-18(12-20)13-22)15-24-16(2)23-14-17-8-10-25(3)11-9-17;1-3-4-2/h4-7,12,15,17H,1,8-11,14H2,2-3H3,(H,23,24);3-4H2,1-2H3/b19-15+;
InChIKeyXZHWJPFOBKFZSA-QTCZRQAZSA-N
XLogP4.97
TPSA68.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze butane;N-[(1E)-2-(3-cyanobenzoyl)buta-1,3-dienyl]-N'-[(1-methylpiperidin-4-yl)methyl]ethanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[(1-methylpiperidin-4-yl)methylamino]pyrimidine-5-carbonyl]benzonitrile
CID 134539269
3-cyano-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 24706025
3-[(E)-1-(dimethylamino)-3-(1-methylpiperidin-4-yl)-3-oxoprop-1-en-2-yl]benzonitrile
CID 90058455
3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile
CID 112697926
1-(3-cyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]urea
CID 51106201
3-cyano-N-[(1-ethylpyrrolidin-3-yl)methyl]benzamide
CID 54927964
3-[(1-methylpiperidin-4-yl)methoxy]benzonitrile
CID 68710696
3-cyano-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide
CID 113239507
3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
3-(4-propanoylpiperazine-1-carbonyl)benzonitrile
CID 110817109
N-(1-acetylpiperidin-4-yl)-3-cyanobenzamide
CID 46612755
3-cyano-N-ethyl-N-(2-methylprop-2-enyl)benzamide
CID 24697009

Frequently Asked Questions

What is the IUPAC name of butane;N-[(1E)-2-(3-cyanobenzoyl)buta-1,3-dienyl]-N'-[(1-methylpiperidin-4-yl)methyl]ethanimidamide?
The IUPAC name of butane;N-[(1E)-2-(3-cyanobenzoyl)buta-1,3-dienyl]-N'-[(1-methylpiperidin-4-yl)methyl]ethanimidamide (CID 145196863) is butane;N-[(1E)-2-(3-cyanobenzoyl)buta-1,3-dienyl]-N'-[(1-methylpiperidin-4-yl)methyl]ethanimidamide.
What is the SMILES notation for butane;N-[(1E)-2-(3-cyanobenzoyl)buta-1,3-dienyl]-N'-[(1-methylpiperidin-4-yl)methyl]ethanimidamide?
The canonical SMILES for butane;N-[(1E)-2-(3-cyanobenzoyl)buta-1,3-dienyl]-N'-[(1-methylpiperidin-4-yl)methyl]ethanimidamide is C=C/C(=C\N/C(C)=N/CC1CCN(C)CC1)C(=O)c1cccc(C#N)c1.CCCC.
What is the InChIKey of butane;N-[(1E)-2-(3-cyanobenzoyl)buta-1,3-dienyl]-N'-[(1-methylpiperidin-4-yl)methyl]ethanimidamide?
The InChIKey is XZHWJPFOBKFZSA-QTCZRQAZSA-N. The full InChI is InChI=1S/C21H26N4O.C4H10/c1-4-19(21(26)20-7-5-6-18(12-20)13-22)15-24-16(2)23-14-17-8-10-25(3)11-9-17;1-3-4-2/h4-7,12,15,17H,1,8-11,14H2,2-3H3,(H,23,24);3-4H2,1-2H3/b19-15+;.
What are the key properties of butane;N-[(1E)-2-(3-cyanobenzoyl)buta-1,3-dienyl]-N'-[(1-methylpiperidin-4-yl)methyl]ethanimidamide?
butane;N-[(1E)-2-(3-cyanobenzoyl)buta-1,3-dienyl]-N'-[(1-methylpiperidin-4-yl)methyl]ethanimidamide has a molecular weight of 408.59 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;N-[(1E)-2-(3-cyanobenzoyl)buta-1,3-dienyl]-N'-[(1-methylpiperidin-4-yl)methyl]ethanimidamide is sourced from PubChem (CID 145196863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).