N'-[1-[3-(3-cyanophenyl)phenyl]-3-oxobutyl]ethanimidamide;ethane

C21H25N3O — CID 145460563

IUPACN'-[1-[3-(3-cyanophenyl)phenyl]-3-oxobutyl]ethanimidamide;ethane
SMILESCC.CC(=O)CC(/N=C(\C)N)c1cccc(-c2cccc(C#N)c2)c1
InChIInChI=1S/C19H19N3O.C2H6/c1-13(23)9-19(22-14(2)21)18-8-4-7-17(11-18)16-6-3-5-15(10-16)12-20;1-2/h3-8,10-11,19H,9H2,1-2H3,(H2,21,22);1-2H3
InChIKeyYOOHIFQYLXAWBT-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.65
Rot. Bonds5

About N'-[1-[3-(3-cyanophenyl)phenyl]-3-oxobutyl]ethanimidamide;ethane

N'-[1-[3-(3-cyanophenyl)phenyl]-3-oxobutyl]ethanimidamide;ethane (PubChem CID 145460563) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is N'-[1-[3-(3-cyanophenyl)phenyl]-3-oxobutyl]ethanimidamide;ethane.

Molecular Properties

Compound NameN'-[1-[3-(3-cyanophenyl)phenyl]-3-oxobutyl]ethanimidamide;ethane
PubChem CID145460563
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC NameN'-[1-[3-(3-cyanophenyl)phenyl]-3-oxobutyl]ethanimidamide;ethane
SMILESCC.CC(=O)CC(/N=C(\C)N)c1cccc(-c2cccc(C#N)c2)c1
InChIInChI=1S/C19H19N3O.C2H6/c1-13(23)9-19(22-14(2)21)18-8-4-7-17(11-18)16-6-3-5-15(10-16)12-20;1-2/h3-8,10-11,19H,9H2,1-2H3,(H2,21,22);1-2H3
InChIKeyYOOHIFQYLXAWBT-UHFFFAOYSA-N
XLogP4.65
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[1-(methylamino)propyl]phenyl]benzonitrile
CID 54911796
3-[(1R)-1-amino-3-methylbut-3-enyl]benzonitrile
CID 130942039
3-(3-acetyl-4-methylphenyl)benzonitrile
CID 70243297
(4S)-5,5,5-trifluoro-4-(3-phenylphenyl)pentan-2-one
CID 166443210
methyl 3-amino-3-(3-cyanophenyl)propanoate
CID 163277397
ethyl 4-(3-cyanophenyl)benzoate
CID 71764677
ethyl 2-amino-3-(3-cyanophenyl)-3-hydroxypropanoate
CID 66206752
3-(4-acetyl-3-chlorophenyl)benzonitrile
CID 82770869
3-[1-(1-methylnaphthalen-2-yl)-3-oxobutyl]benzonitrile
CID 143519891
3-[3-(2-bromoethyl)phenyl]benzonitrile
CID 175237983
2-[1-(3-cyanophenyl)ethylamino]ethylurea
CID 83110158
3-cyano-N-(2-oxopropyl)benzamide
CID 64997343

Frequently Asked Questions

What is the IUPAC name of N'-[1-[3-(3-cyanophenyl)phenyl]-3-oxobutyl]ethanimidamide;ethane?
The IUPAC name of N'-[1-[3-(3-cyanophenyl)phenyl]-3-oxobutyl]ethanimidamide;ethane (CID 145460563) is N'-[1-[3-(3-cyanophenyl)phenyl]-3-oxobutyl]ethanimidamide;ethane.
What is the SMILES notation for N'-[1-[3-(3-cyanophenyl)phenyl]-3-oxobutyl]ethanimidamide;ethane?
The canonical SMILES for N'-[1-[3-(3-cyanophenyl)phenyl]-3-oxobutyl]ethanimidamide;ethane is CC.CC(=O)CC(/N=C(\C)N)c1cccc(-c2cccc(C#N)c2)c1.
What is the InChIKey of N'-[1-[3-(3-cyanophenyl)phenyl]-3-oxobutyl]ethanimidamide;ethane?
The InChIKey is YOOHIFQYLXAWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O.C2H6/c1-13(23)9-19(22-14(2)21)18-8-4-7-17(11-18)16-6-3-5-15(10-16)12-20;1-2/h3-8,10-11,19H,9H2,1-2H3,(H2,21,22);1-2H3.
What are the key properties of N'-[1-[3-(3-cyanophenyl)phenyl]-3-oxobutyl]ethanimidamide;ethane?
N'-[1-[3-(3-cyanophenyl)phenyl]-3-oxobutyl]ethanimidamide;ethane has a molecular weight of 335.45 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[3-(3-cyanophenyl)phenyl]-3-oxobutyl]ethanimidamide;ethane is sourced from PubChem (CID 145460563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).