[6-(4,5-dihydro-1H-imidazol-2-yl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate

C21H19N5O2 — CID 10090728

IUPAC[6-(4,5-dihydro-1H-imidazol-2-yl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc3cc(C4=NCCN4)ccc3c2)cc1
InChIInChI=1S/C21H19N5O2/c22-21(23)26-17-6-3-13(4-7-17)20(27)28-18-8-5-14-11-16(2-1-15(14)12-18)19-24-9-10-25-19/h1-8,11-12H,9-10H2,(H,24,25)(H4,22,23,26)
InChIKeyMAPWLFDDCMNFPI-UHFFFAOYSA-N
MW373.42 g/mol
LogP2.31
Rot. Bonds4

About [6-(4,5-dihydro-1H-imidazol-2-yl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate

[6-(4,5-dihydro-1H-imidazol-2-yl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate (PubChem CID 10090728) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is [6-(4,5-dihydro-1H-imidazol-2-yl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name[6-(4,5-dihydro-1H-imidazol-2-yl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate
PubChem CID10090728
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name[6-(4,5-dihydro-1H-imidazol-2-yl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc3cc(C4=NCCN4)ccc3c2)cc1
InChIInChI=1S/C21H19N5O2/c22-21(23)26-17-6-3-13(4-7-17)20(27)28-18-8-5-14-11-16(2-1-15(14)12-18)19-24-9-10-25-19/h1-8,11-12H,9-10H2,(H,24,25)(H4,22,23,26)
InChIKeyMAPWLFDDCMNFPI-UHFFFAOYSA-N
XLogP2.31
TPSA115.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(4,5-dihydro-1H-imidazol-2-yl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate?
The IUPAC name of [6-(4,5-dihydro-1H-imidazol-2-yl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate (CID 10090728) is [6-(4,5-dihydro-1H-imidazol-2-yl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for [6-(4,5-dihydro-1H-imidazol-2-yl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for [6-(4,5-dihydro-1H-imidazol-2-yl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate is NC(N)=Nc1ccc(C(=O)Oc2ccc3cc(C4=NCCN4)ccc3c2)cc1.
What is the InChIKey of [6-(4,5-dihydro-1H-imidazol-2-yl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate?
The InChIKey is MAPWLFDDCMNFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c22-21(23)26-17-6-3-13(4-7-17)20(27)28-18-8-5-14-11-16(2-1-15(14)12-18)19-24-9-10-25-19/h1-8,11-12H,9-10H2,(H,24,25)(H4,22,23,26).
What are the key properties of [6-(4,5-dihydro-1H-imidazol-2-yl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate?
[6-(4,5-dihydro-1H-imidazol-2-yl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate has a molecular weight of 373.42 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4,5-dihydro-1H-imidazol-2-yl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 10090728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).