N-but-3-enyl-N',2-dicyano-N-hept-3-enylethanimidamide

C15H22N4 — CID 54240278

IUPACN-but-3-enyl-N',2-dicyano-N-hept-3-enylethanimidamide
SMILESC=CCCN(CCC=CCCC)/C(CC#N)=N/C#N
InChIInChI=1S/C15H22N4/c1-3-5-7-8-9-13-19(12-6-4-2)15(10-11-16)18-14-17/h4,7-8H,2-3,5-6,9-10,12-13H2,1H3/b8-7?,18-15+
InChIKeyQPNFVQYFGKARNY-RUQNCZIBSA-N
MW258.37 g/mol
LogP3.40
Rot. Bonds9

About N-but-3-enyl-N',2-dicyano-N-hept-3-enylethanimidamide

N-but-3-enyl-N',2-dicyano-N-hept-3-enylethanimidamide (PubChem CID 54240278) has the molecular formula C15H22N4 and a molecular weight of 258.37 g/mol. Its IUPAC name is N-but-3-enyl-N',2-dicyano-N-hept-3-enylethanimidamide.

Molecular Properties

Compound NameN-but-3-enyl-N',2-dicyano-N-hept-3-enylethanimidamide
PubChem CID54240278
Molecular FormulaC15H22N4
Molecular Weight258.37 g/mol
Exact Mass258.18
IUPAC NameN-but-3-enyl-N',2-dicyano-N-hept-3-enylethanimidamide
SMILESC=CCCN(CCC=CCCC)/C(CC#N)=N/C#N
InChIInChI=1S/C15H22N4/c1-3-5-7-8-9-13-19(12-6-4-2)15(10-11-16)18-14-17/h4,7-8H,2-3,5-6,9-10,12-13H2,1H3/b8-7?,18-15+
InChIKeyQPNFVQYFGKARNY-RUQNCZIBSA-N
XLogP3.40
TPSA63.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

but-1-ene;ethene;(E)-hept-3-ene;pent-1-ene
CID 173073826
(5E)-nona-1,5-diene
CID 6429608
(111C)pent-1-ene
CID 177423582
bis(pent-1-ene);pent-2-ene
CID 158608078
CID 175109121
CID 175109121
(11E)-pentadeca-1,11-diene
CID 15206768
tetradeca-1,10-diene
CID 141056381
butane;ethene;pent-1-ene
CID 177174553
ethane;pent-1-ene;propane
CID 162735255
(6E,13E)-heptadeca-1,6,13-triene
CID 122203788
but-1-ene;ethene;pent-1-ene
CID 140771113
ethene;(Z)-hept-3-ene
CID 142517945

Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-N',2-dicyano-N-hept-3-enylethanimidamide?
The IUPAC name of N-but-3-enyl-N',2-dicyano-N-hept-3-enylethanimidamide (CID 54240278) is N-but-3-enyl-N',2-dicyano-N-hept-3-enylethanimidamide.
What is the SMILES notation for N-but-3-enyl-N',2-dicyano-N-hept-3-enylethanimidamide?
The canonical SMILES for N-but-3-enyl-N',2-dicyano-N-hept-3-enylethanimidamide is C=CCCN(CCC=CCCC)/C(CC#N)=N/C#N.
What is the InChIKey of N-but-3-enyl-N',2-dicyano-N-hept-3-enylethanimidamide?
The InChIKey is QPNFVQYFGKARNY-RUQNCZIBSA-N. The full InChI is InChI=1S/C15H22N4/c1-3-5-7-8-9-13-19(12-6-4-2)15(10-11-16)18-14-17/h4,7-8H,2-3,5-6,9-10,12-13H2,1H3/b8-7?,18-15+.
What are the key properties of N-but-3-enyl-N',2-dicyano-N-hept-3-enylethanimidamide?
N-but-3-enyl-N',2-dicyano-N-hept-3-enylethanimidamide has a molecular weight of 258.37 g/mol, XLogP of 3.40, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-N',2-dicyano-N-hept-3-enylethanimidamide is sourced from PubChem (CID 54240278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).