3-ethanimidoyl-N,N-di(propan-2-yl)benzenecarboximidamide

C15H23N3 — CID 162277970

IUPAC3-ethanimidoyl-N,N-di(propan-2-yl)benzenecarboximidamide
SMILES[H]/N=C(/c1cccc(/C(C)=N/[H])c1)N(C(C)C)C(C)C
InChIInChI=1S/C15H23N3/c1-10(2)18(11(3)4)15(17)14-8-6-7-13(9-14)12(5)16/h6-11,16-17H,1-5H3/b16-12+,17-15-
InChIKeyNFGLLTSSKJQTPR-LRXYHQOISA-N
MW245.37 g/mol
LogP3.52
Rot. Bonds4

About 3-ethanimidoyl-N,N-di(propan-2-yl)benzenecarboximidamide

3-ethanimidoyl-N,N-di(propan-2-yl)benzenecarboximidamide (PubChem CID 162277970) has the molecular formula C15H23N3 and a molecular weight of 245.37 g/mol. Its IUPAC name is 3-ethanimidoyl-N,N-di(propan-2-yl)benzenecarboximidamide.

Molecular Properties

Compound Name3-ethanimidoyl-N,N-di(propan-2-yl)benzenecarboximidamide
PubChem CID162277970
Molecular FormulaC15H23N3
Molecular Weight245.37 g/mol
Exact Mass245.19
IUPAC Name3-ethanimidoyl-N,N-di(propan-2-yl)benzenecarboximidamide
SMILES[H]/N=C(/c1cccc(/C(C)=N/[H])c1)N(C(C)C)C(C)C
InChIInChI=1S/C15H23N3/c1-10(2)18(11(3)4)15(17)14-8-6-7-13(9-14)12(5)16/h6-11,16-17H,1-5H3/b16-12+,17-15-
InChIKeyNFGLLTSSKJQTPR-LRXYHQOISA-N
XLogP3.52
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethanimidoyl-N,N-di(propan-2-yl)benzenecarboximidamide?
The IUPAC name of 3-ethanimidoyl-N,N-di(propan-2-yl)benzenecarboximidamide (CID 162277970) is 3-ethanimidoyl-N,N-di(propan-2-yl)benzenecarboximidamide.
What is the SMILES notation for 3-ethanimidoyl-N,N-di(propan-2-yl)benzenecarboximidamide?
The canonical SMILES for 3-ethanimidoyl-N,N-di(propan-2-yl)benzenecarboximidamide is [H]/N=C(/c1cccc(/C(C)=N/[H])c1)N(C(C)C)C(C)C.
What is the InChIKey of 3-ethanimidoyl-N,N-di(propan-2-yl)benzenecarboximidamide?
The InChIKey is NFGLLTSSKJQTPR-LRXYHQOISA-N. The full InChI is InChI=1S/C15H23N3/c1-10(2)18(11(3)4)15(17)14-8-6-7-13(9-14)12(5)16/h6-11,16-17H,1-5H3/b16-12+,17-15-.
What are the key properties of 3-ethanimidoyl-N,N-di(propan-2-yl)benzenecarboximidamide?
3-ethanimidoyl-N,N-di(propan-2-yl)benzenecarboximidamide has a molecular weight of 245.37 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethanimidoyl-N,N-di(propan-2-yl)benzenecarboximidamide is sourced from PubChem (CID 162277970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).