(1Z)-2-amino-2-imino-N-[[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]amino]ethanimidoyl cyanide

C18H16N6O — CID 172977520

IUPAC(1Z)-2-amino-2-imino-N-[[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]amino]ethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(C)c2oc(-c3ccccc3C)nc2c1
InChIInChI=1S/C18H16N6O/c1-10-5-3-4-6-13(10)18-22-14-8-12(7-11(2)16(14)25-18)23-24-15(9-19)17(20)21/h3-8,23H,1-2H3,(H3,20,21)/b24-15+
InChIKeyDGRLLQXHNZSGNK-BUVRLJJBSA-N
MW332.37 g/mol
LogP3.34
Rot. Bonds4

About (1Z)-2-amino-2-imino-N-[[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]amino]ethanimidoyl cyanide

(1Z)-2-amino-2-imino-N-[[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]amino]ethanimidoyl cyanide (PubChem CID 172977520) has the molecular formula C18H16N6O and a molecular weight of 332.37 g/mol. Its IUPAC name is (1Z)-2-amino-2-imino-N-[[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]amino]ethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-2-imino-N-[[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]amino]ethanimidoyl cyanide
PubChem CID172977520
Molecular FormulaC18H16N6O
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Name(1Z)-2-amino-2-imino-N-[[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]amino]ethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(C)c2oc(-c3ccccc3C)nc2c1
InChIInChI=1S/C18H16N6O/c1-10-5-3-4-6-13(10)18-22-14-8-12(7-11(2)16(14)25-18)23-24-15(9-19)17(20)21/h3-8,23H,1-2H3,(H3,20,21)/b24-15+
InChIKeyDGRLLQXHNZSGNK-BUVRLJJBSA-N
XLogP3.34
TPSA124.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', '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'}

Analyze (1Z)-2-amino-2-imino-N-[[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]amino]ethanimidoyl cyanide with MolForge

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Related Compounds

(1Z)-2-amino-N-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]-2-iminoethanimidoyl cyanide
CID 172978735
(1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931907
(1Z)-2-amino-2-imino-N-[4-(2-methylsulfanylphenyl)anilino]ethanimidoyl cyanide
CID 172977406
(1Z)-2-amino-N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]-2-iminoethanimidoyl cyanide
CID 172978990
(1Z)-2-amino-N-(3,5-difluoroanilino)-2-iminoethanimidoyl cyanide
CID 172980258
3-[[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol
CID 168596737
(1Z)-2-amino-2-imino-N-[2-(1,3,4-oxadiazol-2-yl)anilino]ethanimidoyl cyanide
CID 172977642
2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoic acid
CID 172978666
(1Z)-2-amino-2-imino-N-[(2-phenyl-1-benzofuran-7-yl)amino]ethanimidoyl cyanide
CID 172978752
(1Z)-2-amino-N-(2-bromo-3-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931872
(1Z)-2-amino-N-[2-chloro-6-(2-hydroxy-3-methylphenyl)anilino]-2-iminoethanimidoyl cyanide
CID 172979697
(1Z)-2-amino-N-[2-bromo-6-(2-hydroxyphenyl)-3-methylanilino]-2-iminoethanimidoyl cyanide
CID 172977746

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-2-imino-N-[[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]amino]ethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-2-imino-N-[[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]amino]ethanimidoyl cyanide (CID 172977520) is (1Z)-2-amino-2-imino-N-[[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]amino]ethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-2-imino-N-[[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]amino]ethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-2-imino-N-[[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]amino]ethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cc(C)c2oc(-c3ccccc3C)nc2c1.
What is the InChIKey of (1Z)-2-amino-2-imino-N-[[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]amino]ethanimidoyl cyanide?
The InChIKey is DGRLLQXHNZSGNK-BUVRLJJBSA-N. The full InChI is InChI=1S/C18H16N6O/c1-10-5-3-4-6-13(10)18-22-14-8-12(7-11(2)16(14)25-18)23-24-15(9-19)17(20)21/h3-8,23H,1-2H3,(H3,20,21)/b24-15+.
What are the key properties of (1Z)-2-amino-2-imino-N-[[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]amino]ethanimidoyl cyanide?
(1Z)-2-amino-2-imino-N-[[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]amino]ethanimidoyl cyanide has a molecular weight of 332.37 g/mol, XLogP of 3.34, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-2-imino-N-[[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]amino]ethanimidoyl cyanide is sourced from PubChem (CID 172977520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).