N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-imidazol-2-amine

C13H16N4O3 — CID 59899220

IUPACN-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-imidazol-2-amine
SMILESCOc1cc(C=NNc2ncc[nH]2)cc(OC)c1OC
InChIInChI=1S/C13H16N4O3/c1-18-10-6-9(7-11(19-2)12(10)20-3)8-16-17-13-14-4-5-15-13/h4-8H,1-3H3,(H2,14,15,17)
InChIKeyFPVMWXNEGMGHSW-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.88
Rot. Bonds6

About N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-imidazol-2-amine

N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-imidazol-2-amine (PubChem CID 59899220) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-imidazol-2-amine.

Molecular Properties

Compound NameN-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-imidazol-2-amine
PubChem CID59899220
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC NameN-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-imidazol-2-amine
SMILESCOc1cc(C=NNc2ncc[nH]2)cc(OC)c1OC
InChIInChI=1S/C13H16N4O3/c1-18-10-6-9(7-11(19-2)12(10)20-3)8-16-17-13-14-4-5-15-13/h4-8H,1-3H3,(H2,14,15,17)
InChIKeyFPVMWXNEGMGHSW-UHFFFAOYSA-N
XLogP1.88
TPSA80.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-imidazol-2-amine?
The IUPAC name of N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-imidazol-2-amine (CID 59899220) is N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-imidazol-2-amine.
What is the SMILES notation for N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-imidazol-2-amine?
The canonical SMILES for N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-imidazol-2-amine is COc1cc(C=NNc2ncc[nH]2)cc(OC)c1OC.
What is the InChIKey of N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-imidazol-2-amine?
The InChIKey is FPVMWXNEGMGHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-18-10-6-9(7-11(19-2)12(10)20-3)8-16-17-13-14-4-5-15-13/h4-8H,1-3H3,(H2,14,15,17).
What are the key properties of N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-imidazol-2-amine?
N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-imidazol-2-amine has a molecular weight of 276.30 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-imidazol-2-amine is sourced from PubChem (CID 59899220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).