3-methoxy-N'-[(Z)-N-(methylamino)-C-(3-methylcyclobutyl)carbonimidoyl]-2-(methylideneamino)benzenecarboximidamide

C16H23N5O — CID 169151147

IUPAC3-methoxy-N'-[(Z)-N-(methylamino)-C-(3-methylcyclobutyl)carbonimidoyl]-2-(methylideneamino)benzenecarboximidamide
SMILESC=Nc1c(OC)cccc1/C(N)=N/C(=N\NC)C1CC(C)C1
InChIInChI=1S/C16H23N5O/c1-10-8-11(9-10)16(21-19-3)20-15(17)12-6-5-7-13(22-4)14(12)18-2/h5-7,10-11,19H,2,8-9H2,1,3-4H3,(H2,17,20,21)
InChIKeyBVVMARCQIZIICO-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.31
Rot. Bonds5

About 3-methoxy-N'-[(Z)-N-(methylamino)-C-(3-methylcyclobutyl)carbonimidoyl]-2-(methylideneamino)benzenecarboximidamide

3-methoxy-N'-[(Z)-N-(methylamino)-C-(3-methylcyclobutyl)carbonimidoyl]-2-(methylideneamino)benzenecarboximidamide (PubChem CID 169151147) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-methoxy-N'-[(Z)-N-(methylamino)-C-(3-methylcyclobutyl)carbonimidoyl]-2-(methylideneamino)benzenecarboximidamide.

Molecular Properties

Compound Name3-methoxy-N'-[(Z)-N-(methylamino)-C-(3-methylcyclobutyl)carbonimidoyl]-2-(methylideneamino)benzenecarboximidamide
PubChem CID169151147
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name3-methoxy-N'-[(Z)-N-(methylamino)-C-(3-methylcyclobutyl)carbonimidoyl]-2-(methylideneamino)benzenecarboximidamide
SMILESC=Nc1c(OC)cccc1/C(N)=N/C(=N\NC)C1CC(C)C1
InChIInChI=1S/C16H23N5O/c1-10-8-11(9-10)16(21-19-3)20-15(17)12-6-5-7-13(22-4)14(12)18-2/h5-7,10-11,19H,2,8-9H2,1,3-4H3,(H2,17,20,21)
InChIKeyBVVMARCQIZIICO-UHFFFAOYSA-N
XLogP2.31
TPSA84.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N'-[(Z)-N-(methylamino)-C-(3-methylcyclobutyl)carbonimidoyl]-2-(methylideneamino)benzenecarboximidamide?
The IUPAC name of 3-methoxy-N'-[(Z)-N-(methylamino)-C-(3-methylcyclobutyl)carbonimidoyl]-2-(methylideneamino)benzenecarboximidamide (CID 169151147) is 3-methoxy-N'-[(Z)-N-(methylamino)-C-(3-methylcyclobutyl)carbonimidoyl]-2-(methylideneamino)benzenecarboximidamide.
What is the SMILES notation for 3-methoxy-N'-[(Z)-N-(methylamino)-C-(3-methylcyclobutyl)carbonimidoyl]-2-(methylideneamino)benzenecarboximidamide?
The canonical SMILES for 3-methoxy-N'-[(Z)-N-(methylamino)-C-(3-methylcyclobutyl)carbonimidoyl]-2-(methylideneamino)benzenecarboximidamide is C=Nc1c(OC)cccc1/C(N)=N/C(=N\NC)C1CC(C)C1.
What is the InChIKey of 3-methoxy-N'-[(Z)-N-(methylamino)-C-(3-methylcyclobutyl)carbonimidoyl]-2-(methylideneamino)benzenecarboximidamide?
The InChIKey is BVVMARCQIZIICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O/c1-10-8-11(9-10)16(21-19-3)20-15(17)12-6-5-7-13(22-4)14(12)18-2/h5-7,10-11,19H,2,8-9H2,1,3-4H3,(H2,17,20,21).
What are the key properties of 3-methoxy-N'-[(Z)-N-(methylamino)-C-(3-methylcyclobutyl)carbonimidoyl]-2-(methylideneamino)benzenecarboximidamide?
3-methoxy-N'-[(Z)-N-(methylamino)-C-(3-methylcyclobutyl)carbonimidoyl]-2-(methylideneamino)benzenecarboximidamide has a molecular weight of 301.39 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N'-[(Z)-N-(methylamino)-C-(3-methylcyclobutyl)carbonimidoyl]-2-(methylideneamino)benzenecarboximidamide is sourced from PubChem (CID 169151147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).