1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]guanidine

C17H18N6O3 — CID 168603578

IUPAC1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]guanidine
SMILESCOc1ccc(-c2nc3cc(/N=C(\N)N=C(N)N)ccc3o2)cc1OC
InChIInChI=1S/C17H18N6O3/c1-24-13-5-3-9(7-14(13)25-2)15-22-11-8-10(4-6-12(11)26-15)21-17(20)23-16(18)19/h3-8H,1-2H3,(H6,18,19,20,21,23)
InChIKeyMSZKJZATXNXVRW-UHFFFAOYSA-N
MW354.37 g/mol
LogP1.73
Rot. Bonds4

About 1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]guanidine

1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]guanidine (PubChem CID 168603578) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]guanidine
PubChem CID168603578
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC Name1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]guanidine
SMILESCOc1ccc(-c2nc3cc(/N=C(\N)N=C(N)N)ccc3o2)cc1OC
InChIInChI=1S/C17H18N6O3/c1-24-13-5-3-9(7-14(13)25-2)15-22-11-8-10(4-6-12(11)26-15)21-17(20)23-16(18)19/h3-8H,1-2H3,(H6,18,19,20,21,23)
InChIKeyMSZKJZATXNXVRW-UHFFFAOYSA-N
XLogP1.73
TPSA147.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.73
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'}

Analyze 1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N'-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]ethanimidamide
CID 169367271
2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-1-(diaminomethylidene)guanidine
CID 168603247
2-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-1-(diaminomethylidene)guanidine
CID 168602329
1-(diaminomethylidene)-2-[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]guanidine
CID 168604323
2-(3,4-dimethoxyphenyl)-5-methyl-1,3-benzoxazole
CID 3159469
2-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine
CID 168602063
2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 11688023
2-bromo-4-chloro-6-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 4091834
N'-[2-(3,4-difluorophenyl)-1,3-benzoxazol-5-yl]ethanimidamide
CID 68546888
2-[[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile
CID 168543199
2-(3,4-dimethoxyphenyl)-6-fluoro-1,3-benzoxazole
CID 25034610
[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-6-yl]methanol
CID 82357784

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]guanidine (CID 168603578) is 1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]guanidine is COc1ccc(-c2nc3cc(/N=C(\N)N=C(N)N)ccc3o2)cc1OC.
What is the InChIKey of 1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]guanidine?
The InChIKey is MSZKJZATXNXVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3/c1-24-13-5-3-9(7-14(13)25-2)15-22-11-8-10(4-6-12(11)26-15)21-17(20)23-16(18)19/h3-8H,1-2H3,(H6,18,19,20,21,23).
What are the key properties of 1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]guanidine?
1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]guanidine has a molecular weight of 354.37 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]guanidine is sourced from PubChem (CID 168603578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).