N-[[3-(2-cyanopropan-2-yl)-5-(2-methylbut-3-yn-2-yl)phenyl]methyl]-N-[(Z)-ethylideneamino]methanimidamide

C19H24N4 — CID 88944356

IUPACN-[[3-(2-cyanopropan-2-yl)-5-(2-methylbut-3-yn-2-yl)phenyl]methyl]-N-[(Z)-ethylideneamino]methanimidamide
SMILES[H]/N=C/N(Cc1cc(C(C)(C)C#C)cc(C(C)(C)C#N)c1)/N=C\C
InChIInChI=1S/C19H24N4/c1-7-18(3,4)16-9-15(12-23(14-21)22-8-2)10-17(11-16)19(5,6)13-20/h1,8-11,14,21H,12H2,2-6H3/b21-14+,22-8-
InChIKeyUEHDEDMIYCRYPC-WRBZBKPASA-N
MW308.43 g/mol
LogP3.81
Rot. Bonds6

About N-[[3-(2-cyanopropan-2-yl)-5-(2-methylbut-3-yn-2-yl)phenyl]methyl]-N-[(Z)-ethylideneamino]methanimidamide

N-[[3-(2-cyanopropan-2-yl)-5-(2-methylbut-3-yn-2-yl)phenyl]methyl]-N-[(Z)-ethylideneamino]methanimidamide (PubChem CID 88944356) has the molecular formula C19H24N4 and a molecular weight of 308.43 g/mol. Its IUPAC name is N-[[3-(2-cyanopropan-2-yl)-5-(2-methylbut-3-yn-2-yl)phenyl]methyl]-N-[(Z)-ethylideneamino]methanimidamide.

Molecular Properties

Compound NameN-[[3-(2-cyanopropan-2-yl)-5-(2-methylbut-3-yn-2-yl)phenyl]methyl]-N-[(Z)-ethylideneamino]methanimidamide
PubChem CID88944356
Molecular FormulaC19H24N4
Molecular Weight308.43 g/mol
Exact Mass308.20
IUPAC NameN-[[3-(2-cyanopropan-2-yl)-5-(2-methylbut-3-yn-2-yl)phenyl]methyl]-N-[(Z)-ethylideneamino]methanimidamide
SMILES[H]/N=C/N(Cc1cc(C(C)(C)C#C)cc(C(C)(C)C#N)c1)/N=C\C
InChIInChI=1S/C19H24N4/c1-7-18(3,4)16-9-15(12-23(14-21)22-8-2)10-17(11-16)19(5,6)13-20/h1,8-11,14,21H,12H2,2-6H3/b21-14+,22-8-
InChIKeyUEHDEDMIYCRYPC-WRBZBKPASA-N
XLogP3.81
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.81
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-cyanopropan-2-yl)-5-(2-methylbut-3-yn-2-yl)phenyl]methyl]-N-[(Z)-ethylideneamino]methanimidamide?
The IUPAC name of N-[[3-(2-cyanopropan-2-yl)-5-(2-methylbut-3-yn-2-yl)phenyl]methyl]-N-[(Z)-ethylideneamino]methanimidamide (CID 88944356) is N-[[3-(2-cyanopropan-2-yl)-5-(2-methylbut-3-yn-2-yl)phenyl]methyl]-N-[(Z)-ethylideneamino]methanimidamide.
What is the SMILES notation for N-[[3-(2-cyanopropan-2-yl)-5-(2-methylbut-3-yn-2-yl)phenyl]methyl]-N-[(Z)-ethylideneamino]methanimidamide?
The canonical SMILES for N-[[3-(2-cyanopropan-2-yl)-5-(2-methylbut-3-yn-2-yl)phenyl]methyl]-N-[(Z)-ethylideneamino]methanimidamide is [H]/N=C/N(Cc1cc(C(C)(C)C#C)cc(C(C)(C)C#N)c1)/N=C\C.
What is the InChIKey of N-[[3-(2-cyanopropan-2-yl)-5-(2-methylbut-3-yn-2-yl)phenyl]methyl]-N-[(Z)-ethylideneamino]methanimidamide?
The InChIKey is UEHDEDMIYCRYPC-WRBZBKPASA-N. The full InChI is InChI=1S/C19H24N4/c1-7-18(3,4)16-9-15(12-23(14-21)22-8-2)10-17(11-16)19(5,6)13-20/h1,8-11,14,21H,12H2,2-6H3/b21-14+,22-8-.
What are the key properties of N-[[3-(2-cyanopropan-2-yl)-5-(2-methylbut-3-yn-2-yl)phenyl]methyl]-N-[(Z)-ethylideneamino]methanimidamide?
N-[[3-(2-cyanopropan-2-yl)-5-(2-methylbut-3-yn-2-yl)phenyl]methyl]-N-[(Z)-ethylideneamino]methanimidamide has a molecular weight of 308.43 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-cyanopropan-2-yl)-5-(2-methylbut-3-yn-2-yl)phenyl]methyl]-N-[(Z)-ethylideneamino]methanimidamide is sourced from PubChem (CID 88944356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).