1-(diaminomethylidene)-2-[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]guanidine

C16H16N6O2 — CID 168604323

IUPAC1-(diaminomethylidene)-2-[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]guanidine
SMILESCOc1cccc(-c2nc3ccc(/N=C(\N)N=C(N)N)cc3o2)c1
InChIInChI=1S/C16H16N6O2/c1-23-11-4-2-3-9(7-11)14-21-12-6-5-10(8-13(12)24-14)20-16(19)22-15(17)18/h2-8H,1H3,(H6,17,18,19,20,22)
InChIKeyBWOMOCIXXGJCKE-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.72
Rot. Bonds3

About 1-(diaminomethylidene)-2-[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]guanidine

1-(diaminomethylidene)-2-[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]guanidine (PubChem CID 168604323) has the molecular formula C16H16N6O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]guanidine
PubChem CID168604323
Molecular FormulaC16H16N6O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name1-(diaminomethylidene)-2-[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]guanidine
SMILESCOc1cccc(-c2nc3ccc(/N=C(\N)N=C(N)N)cc3o2)c1
InChIInChI=1S/C16H16N6O2/c1-23-11-4-2-3-9(7-11)14-21-12-6-5-10(8-13(12)24-14)20-16(19)22-15(17)18/h2-8H,1H3,(H6,17,18,19,20,22)
InChIKeyBWOMOCIXXGJCKE-UHFFFAOYSA-N
XLogP1.72
TPSA138.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.72
H-Bond Donors ≤ 53
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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Related Compounds

1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]guanidine
CID 168603578
2-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-1-(diaminomethylidene)guanidine
CID 168602329
2-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine
CID 168602063
6-methoxy-2-(3-methylphenyl)-1,3-benzoxazole
CID 135041335
N-[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]formamide
CID 168652805
2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 683653
2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile
CID 169340301
2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-1-(diaminomethylidene)guanidine
CID 168603247
N'-[2-(3-methoxyphenyl)-1-benzofuran-5-yl]ethanimidamide
CID 68543851
2-(3-methoxyphenyl)-N-(2H-tetrazol-5-ylmethyl)-1,3-benzoxazole-6-carboxamide
CID 72864600
5-amino-2-(3-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 11658697
2-(3-methoxyphenyl)-5-pyrrol-1-yl-1,3-benzoxazole
CID 91674882

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]guanidine (CID 168604323) is 1-(diaminomethylidene)-2-[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]guanidine is COc1cccc(-c2nc3ccc(/N=C(\N)N=C(N)N)cc3o2)c1.
What is the InChIKey of 1-(diaminomethylidene)-2-[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]guanidine?
The InChIKey is BWOMOCIXXGJCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2/c1-23-11-4-2-3-9(7-11)14-21-12-6-5-10(8-13(12)24-14)20-16(19)22-15(17)18/h2-8H,1H3,(H6,17,18,19,20,22).
What are the key properties of 1-(diaminomethylidene)-2-[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]guanidine?
1-(diaminomethylidene)-2-[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]guanidine has a molecular weight of 324.34 g/mol, XLogP of 1.72, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]guanidine is sourced from PubChem (CID 168604323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).