1-(diaminomethylidene)-2-[4-(2-phenylmethoxyphenyl)phenyl]guanidine

C21H21N5O — CID 168603689

IUPAC1-(diaminomethylidene)-2-[4-(2-phenylmethoxyphenyl)phenyl]guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(-c2ccccc2OCc2ccccc2)cc1
InChIInChI=1S/C21H21N5O/c22-20(23)26-21(24)25-17-12-10-16(11-13-17)18-8-4-5-9-19(18)27-14-15-6-2-1-3-7-15/h1-13H,14H2,(H6,22,23,24,25,26)
InChIKeyUPLSSSIHDXVESF-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.15
Rot. Bonds5

About 1-(diaminomethylidene)-2-[4-(2-phenylmethoxyphenyl)phenyl]guanidine

1-(diaminomethylidene)-2-[4-(2-phenylmethoxyphenyl)phenyl]guanidine (PubChem CID 168603689) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[4-(2-phenylmethoxyphenyl)phenyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[4-(2-phenylmethoxyphenyl)phenyl]guanidine
PubChem CID168603689
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name1-(diaminomethylidene)-2-[4-(2-phenylmethoxyphenyl)phenyl]guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(-c2ccccc2OCc2ccccc2)cc1
InChIInChI=1S/C21H21N5O/c22-20(23)26-21(24)25-17-12-10-16(11-13-17)18-8-4-5-9-19(18)27-14-15-6-2-1-3-7-15/h1-13H,14H2,(H6,22,23,24,25,26)
InChIKeyUPLSSSIHDXVESF-UHFFFAOYSA-N
XLogP3.15
TPSA112.01 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[4-(2-phenylmethoxyphenyl)phenyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[4-(2-phenylmethoxyphenyl)phenyl]guanidine (CID 168603689) is 1-(diaminomethylidene)-2-[4-(2-phenylmethoxyphenyl)phenyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[4-(2-phenylmethoxyphenyl)phenyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[4-(2-phenylmethoxyphenyl)phenyl]guanidine is NC(N)=N/C(N)=N/c1ccc(-c2ccccc2OCc2ccccc2)cc1.
What is the InChIKey of 1-(diaminomethylidene)-2-[4-(2-phenylmethoxyphenyl)phenyl]guanidine?
The InChIKey is UPLSSSIHDXVESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c22-20(23)26-21(24)25-17-12-10-16(11-13-17)18-8-4-5-9-19(18)27-14-15-6-2-1-3-7-15/h1-13H,14H2,(H6,22,23,24,25,26).
What are the key properties of 1-(diaminomethylidene)-2-[4-(2-phenylmethoxyphenyl)phenyl]guanidine?
1-(diaminomethylidene)-2-[4-(2-phenylmethoxyphenyl)phenyl]guanidine has a molecular weight of 359.43 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[4-(2-phenylmethoxyphenyl)phenyl]guanidine is sourced from PubChem (CID 168603689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).