2-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine

C15H14N6O — CID 168602063

IUPAC2-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C15H14N6O/c16-14(17)21-15(18)19-10-7-5-9(6-8-10)13-20-11-3-1-2-4-12(11)22-13/h1-8H,(H6,16,17,18,19,21)
InChIKeyMPWUQAXHSGBRLJ-UHFFFAOYSA-N
MW294.32 g/mol
LogP1.71
Rot. Bonds2

About 2-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine

2-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine (PubChem CID 168602063) has the molecular formula C15H14N6O and a molecular weight of 294.32 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine
PubChem CID168602063
Molecular FormulaC15H14N6O
Molecular Weight294.32 g/mol
Exact Mass294.12
IUPAC Name2-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C15H14N6O/c16-14(17)21-15(18)19-10-7-5-9(6-8-10)13-20-11-3-1-2-4-12(11)22-13/h1-8H,(H6,16,17,18,19,21)
InChIKeyMPWUQAXHSGBRLJ-UHFFFAOYSA-N
XLogP1.71
TPSA128.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-1-(diaminomethylidene)guanidine
CID 168603247
1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]guanidine
CID 168603578
1-(diaminomethylidene)-2-[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]guanidine
CID 168604323
2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine
CID 168605977
2-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 21413791
3,5-bis(1,3-benzoxazol-2-yl)phenol
CID 17341213
2-pyridin-4-yl-1,3-benzoxazole
CID 16804
carbonyl difluoride;2-phenyl-1,3-benzoxazole
CID 158063385
(1S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]ethanamine
CID 14093478
2-chloro-N'-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]ethanimidamide
CID 169366935
N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-pyridin-2-ylmethanimine
CID 102500858
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine (CID 168602063) is 2-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine is NC(N)=N/C(N)=N/c1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine?
The InChIKey is MPWUQAXHSGBRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O/c16-14(17)21-15(18)19-10-7-5-9(6-8-10)13-20-11-3-1-2-4-12(11)22-13/h1-8H,(H6,16,17,18,19,21).
What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine?
2-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine has a molecular weight of 294.32 g/mol, XLogP of 1.71, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168602063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).