N-[(E)-but-1-enyl]-N',2-dimethyl-5-(5-methyl-2-pyridinyl)-3-(oxan-4-yloxy)benzenecarboximidamide

C24H31N3O2 — CID 155728717

IUPACN-[(E)-but-1-enyl]-N',2-dimethyl-5-(5-methyl-2-pyridinyl)-3-(oxan-4-yloxy)benzenecarboximidamide
SMILESCC/C=C/N/C(=N\C)c1cc(-c2ccc(C)cn2)cc(OC2CCOCC2)c1C
InChIInChI=1S/C24H31N3O2/c1-5-6-11-26-24(25-4)21-14-19(22-8-7-17(2)16-27-22)15-23(18(21)3)29-20-9-12-28-13-10-20/h6-8,11,14-16,20H,5,9-10,12-13H2,1-4H3,(H,25,26)/b11-6+
InChIKeyZYZJOGPEXCCJBY-IZZDOVSWSA-N
MW393.53 g/mol
LogP4.81
Rot. Bonds6

About N-[(E)-but-1-enyl]-N',2-dimethyl-5-(5-methyl-2-pyridinyl)-3-(oxan-4-yloxy)benzenecarboximidamide

N-[(E)-but-1-enyl]-N',2-dimethyl-5-(5-methyl-2-pyridinyl)-3-(oxan-4-yloxy)benzenecarboximidamide (PubChem CID 155728717) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is N-[(E)-but-1-enyl]-N',2-dimethyl-5-(5-methyl-2-pyridinyl)-3-(oxan-4-yloxy)benzenecarboximidamide.

Molecular Properties

Compound NameN-[(E)-but-1-enyl]-N',2-dimethyl-5-(5-methyl-2-pyridinyl)-3-(oxan-4-yloxy)benzenecarboximidamide
PubChem CID155728717
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC NameN-[(E)-but-1-enyl]-N',2-dimethyl-5-(5-methyl-2-pyridinyl)-3-(oxan-4-yloxy)benzenecarboximidamide
SMILESCC/C=C/N/C(=N\C)c1cc(-c2ccc(C)cn2)cc(OC2CCOCC2)c1C
InChIInChI=1S/C24H31N3O2/c1-5-6-11-26-24(25-4)21-14-19(22-8-7-17(2)16-27-22)15-23(18(21)3)29-20-9-12-28-13-10-20/h6-8,11,14-16,20H,5,9-10,12-13H2,1-4H3,(H,25,26)/b11-6+
InChIKeyZYZJOGPEXCCJBY-IZZDOVSWSA-N
XLogP4.81
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[(E)-but-1-enyl]-N',2-dimethyl-5-(5-methyl-2-pyridinyl)-3-(oxan-4-yloxy)benzenecarboximidamide?
The IUPAC name of N-[(E)-but-1-enyl]-N',2-dimethyl-5-(5-methyl-2-pyridinyl)-3-(oxan-4-yloxy)benzenecarboximidamide (CID 155728717) is N-[(E)-but-1-enyl]-N',2-dimethyl-5-(5-methyl-2-pyridinyl)-3-(oxan-4-yloxy)benzenecarboximidamide.
What is the SMILES notation for N-[(E)-but-1-enyl]-N',2-dimethyl-5-(5-methyl-2-pyridinyl)-3-(oxan-4-yloxy)benzenecarboximidamide?
The canonical SMILES for N-[(E)-but-1-enyl]-N',2-dimethyl-5-(5-methyl-2-pyridinyl)-3-(oxan-4-yloxy)benzenecarboximidamide is CC/C=C/N/C(=N\C)c1cc(-c2ccc(C)cn2)cc(OC2CCOCC2)c1C.
What is the InChIKey of N-[(E)-but-1-enyl]-N',2-dimethyl-5-(5-methyl-2-pyridinyl)-3-(oxan-4-yloxy)benzenecarboximidamide?
The InChIKey is ZYZJOGPEXCCJBY-IZZDOVSWSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-5-6-11-26-24(25-4)21-14-19(22-8-7-17(2)16-27-22)15-23(18(21)3)29-20-9-12-28-13-10-20/h6-8,11,14-16,20H,5,9-10,12-13H2,1-4H3,(H,25,26)/b11-6+.
What are the key properties of N-[(E)-but-1-enyl]-N',2-dimethyl-5-(5-methyl-2-pyridinyl)-3-(oxan-4-yloxy)benzenecarboximidamide?
N-[(E)-but-1-enyl]-N',2-dimethyl-5-(5-methyl-2-pyridinyl)-3-(oxan-4-yloxy)benzenecarboximidamide has a molecular weight of 393.53 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-1-enyl]-N',2-dimethyl-5-(5-methyl-2-pyridinyl)-3-(oxan-4-yloxy)benzenecarboximidamide is sourced from PubChem (CID 155728717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).