N,N'-diamino-3-(4-phenylphenyl)-2,1-benzoxazole-5-carboximidamide

C20H17N5O — CID 169143791

IUPACN,N'-diamino-3-(4-phenylphenyl)-2,1-benzoxazole-5-carboximidamide
SMILESN/N=C(\NN)c1ccc2noc(-c3ccc(-c4ccccc4)cc3)c2c1
InChIInChI=1S/C20H17N5O/c21-23-20(24-22)16-10-11-18-17(12-16)19(26-25-18)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,21-22H2,(H,23,24)
InChIKeyNEYYKDRIBNIDNP-UHFFFAOYSA-N
MW343.39 g/mol
LogP3.25
Rot. Bonds3

About N,N'-diamino-3-(4-phenylphenyl)-2,1-benzoxazole-5-carboximidamide

N,N'-diamino-3-(4-phenylphenyl)-2,1-benzoxazole-5-carboximidamide (PubChem CID 169143791) has the molecular formula C20H17N5O and a molecular weight of 343.39 g/mol. Its IUPAC name is N,N'-diamino-3-(4-phenylphenyl)-2,1-benzoxazole-5-carboximidamide.

Molecular Properties

Compound NameN,N'-diamino-3-(4-phenylphenyl)-2,1-benzoxazole-5-carboximidamide
PubChem CID169143791
Molecular FormulaC20H17N5O
Molecular Weight343.39 g/mol
Exact Mass343.14
IUPAC NameN,N'-diamino-3-(4-phenylphenyl)-2,1-benzoxazole-5-carboximidamide
SMILESN/N=C(\NN)c1ccc2noc(-c3ccc(-c4ccccc4)cc3)c2c1
InChIInChI=1S/C20H17N5O/c21-23-20(24-22)16-10-11-18-17(12-16)19(26-25-18)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,21-22H2,(H,23,24)
InChIKeyNEYYKDRIBNIDNP-UHFFFAOYSA-N
XLogP3.25
TPSA102.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-diphenyl-2,1-benzoxazole
CID 15446367
3-[3-(1-acetylpiperidin-4-yl)oxyphenyl]-N,N'-diamino-2,1-benzoxazole-5-carboximidamide
CID 169143762
N,N'-diamino-3-[3-[1-(3-methyloxetane-3-carbonyl)piperidin-4-yl]phenyl]-2,1-benzoxazole-5-carboximidamide;molecular hydrogen
CID 169143894
N,N'-diamino-3-[3-[1-[(4-methylcyclohexyl)methyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide
CID 176700036
N-cyclopropyl-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 9210227
N,N'-diamino-3-[(2Z,4E)-octa-2,4-dien-4-yl]-2,1-benzoxazole-5-carboximidamide
CID 169143766
N-(4-acetamidophenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 7465275
3-(4-methylphenyl)-2,1-benzoxazole-5-carboxylic acid
CID 17015159
N-(2-methylsulfonylethyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 60545395
3-phenyl-N-prop-2-ynyl-2,1-benzoxazole-5-carboxamide
CID 18110112
azetidin-1-yl-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 17488305
3-phenyl-N'-(pyridine-2-carbonyl)-2,1-benzoxazole-5-carbohydrazide
CID 9033671

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-3-(4-phenylphenyl)-2,1-benzoxazole-5-carboximidamide?
The IUPAC name of N,N'-diamino-3-(4-phenylphenyl)-2,1-benzoxazole-5-carboximidamide (CID 169143791) is N,N'-diamino-3-(4-phenylphenyl)-2,1-benzoxazole-5-carboximidamide.
What is the SMILES notation for N,N'-diamino-3-(4-phenylphenyl)-2,1-benzoxazole-5-carboximidamide?
The canonical SMILES for N,N'-diamino-3-(4-phenylphenyl)-2,1-benzoxazole-5-carboximidamide is N/N=C(\NN)c1ccc2noc(-c3ccc(-c4ccccc4)cc3)c2c1.
What is the InChIKey of N,N'-diamino-3-(4-phenylphenyl)-2,1-benzoxazole-5-carboximidamide?
The InChIKey is NEYYKDRIBNIDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O/c21-23-20(24-22)16-10-11-18-17(12-16)19(26-25-18)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,21-22H2,(H,23,24).
What are the key properties of N,N'-diamino-3-(4-phenylphenyl)-2,1-benzoxazole-5-carboximidamide?
N,N'-diamino-3-(4-phenylphenyl)-2,1-benzoxazole-5-carboximidamide has a molecular weight of 343.39 g/mol, XLogP of 3.25, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-3-(4-phenylphenyl)-2,1-benzoxazole-5-carboximidamide is sourced from PubChem (CID 169143791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).