N'-[(1Z)-1-anilino-2,4,4-tricyanobuta-1,3-dienyl]-N,N-diethylmethanimidamide

C18H18N6 — CID 134923643

IUPACN'-[(1Z)-1-anilino-2,4,4-tricyanobuta-1,3-dienyl]-N,N-diethylmethanimidamide
SMILESCCN(/C=N/C(Nc1ccccc1)=C(\C#N)C=C(C#N)C#N)CC
InChIInChI=1S/C18H18N6/c1-3-24(4-2)14-22-18(23-17-8-6-5-7-9-17)16(13-21)10-15(11-19)12-20/h5-10,14,23H,3-4H2,1-2H3/b18-16+,22-14+
InChIKeyREIKZHZZMFQASH-NFMZBOIPSA-N
MW318.38 g/mol
LogP3.18
Rot. Bonds7

About N'-[(1Z)-1-anilino-2,4,4-tricyanobuta-1,3-dienyl]-N,N-diethylmethanimidamide

N'-[(1Z)-1-anilino-2,4,4-tricyanobuta-1,3-dienyl]-N,N-diethylmethanimidamide (PubChem CID 134923643) has the molecular formula C18H18N6 and a molecular weight of 318.38 g/mol. Its IUPAC name is N'-[(1Z)-1-anilino-2,4,4-tricyanobuta-1,3-dienyl]-N,N-diethylmethanimidamide.

Molecular Properties

Compound NameN'-[(1Z)-1-anilino-2,4,4-tricyanobuta-1,3-dienyl]-N,N-diethylmethanimidamide
PubChem CID134923643
Molecular FormulaC18H18N6
Molecular Weight318.38 g/mol
Exact Mass318.16
IUPAC NameN'-[(1Z)-1-anilino-2,4,4-tricyanobuta-1,3-dienyl]-N,N-diethylmethanimidamide
SMILESCCN(/C=N/C(Nc1ccccc1)=C(\C#N)C=C(C#N)C#N)CC
InChIInChI=1S/C18H18N6/c1-3-24(4-2)14-22-18(23-17-8-6-5-7-9-17)16(13-21)10-15(11-19)12-20/h5-10,14,23H,3-4H2,1-2H3/b18-16+,22-14+
InChIKeyREIKZHZZMFQASH-NFMZBOIPSA-N
XLogP3.18
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(1E)-1-chloro-2,4,4-tricyanobuta-1,3-dienyl]-N,N-diethylmethanimidamide
CID 134893777
N'-[(Z)-2-(anilinomethylideneamino)-1,2-dicyanoethenyl]-N,N-dimethylmethanimidamide
CID 10563697
ethyl 3,3-dianilino-2-cyanoprop-2-enoate
CID 4184805
2-[anilino(sulfanyl)methylidene]propanedinitrile
CID 2755556
3-anilino-3-ethoxyprop-2-enenitrile
CID 130012976
2-(5-anilino-2-hydroxypenta-2,4-dienylidene)propanedinitrile
CID 4140224
(Z)-N-(4-aminophenyl)-3-[benzyl(ethyl)amino]-2-cyanoprop-2-enamide
CID 108818084
(Z)-3-anilino-3-ethoxy-2-methylprop-2-enenitrile
CID 134986437
1-cyano-2-methyl-3-phenylguanidine;ethane
CID 90945142
(Z)-2-cyano-3-(dimethylamino)-N-phenylprop-2-enamide
CID 22301644
(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849686
(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820694

Frequently Asked Questions

What is the IUPAC name of N'-[(1Z)-1-anilino-2,4,4-tricyanobuta-1,3-dienyl]-N,N-diethylmethanimidamide?
The IUPAC name of N'-[(1Z)-1-anilino-2,4,4-tricyanobuta-1,3-dienyl]-N,N-diethylmethanimidamide (CID 134923643) is N'-[(1Z)-1-anilino-2,4,4-tricyanobuta-1,3-dienyl]-N,N-diethylmethanimidamide.
What is the SMILES notation for N'-[(1Z)-1-anilino-2,4,4-tricyanobuta-1,3-dienyl]-N,N-diethylmethanimidamide?
The canonical SMILES for N'-[(1Z)-1-anilino-2,4,4-tricyanobuta-1,3-dienyl]-N,N-diethylmethanimidamide is CCN(/C=N/C(Nc1ccccc1)=C(\C#N)C=C(C#N)C#N)CC.
What is the InChIKey of N'-[(1Z)-1-anilino-2,4,4-tricyanobuta-1,3-dienyl]-N,N-diethylmethanimidamide?
The InChIKey is REIKZHZZMFQASH-NFMZBOIPSA-N. The full InChI is InChI=1S/C18H18N6/c1-3-24(4-2)14-22-18(23-17-8-6-5-7-9-17)16(13-21)10-15(11-19)12-20/h5-10,14,23H,3-4H2,1-2H3/b18-16+,22-14+.
What are the key properties of N'-[(1Z)-1-anilino-2,4,4-tricyanobuta-1,3-dienyl]-N,N-diethylmethanimidamide?
N'-[(1Z)-1-anilino-2,4,4-tricyanobuta-1,3-dienyl]-N,N-diethylmethanimidamide has a molecular weight of 318.38 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1Z)-1-anilino-2,4,4-tricyanobuta-1,3-dienyl]-N,N-diethylmethanimidamide is sourced from PubChem (CID 134923643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).