(1Z)-2-amino-N-[[2-(4-hydroxy-3-methoxyphenyl)-3H-benzimidazol-5-yl]amino]-2-iminoethanimidoyl cyanide

C17H15N7O2 — CID 172979792

IUPAC(1Z)-2-amino-N-[[2-(4-hydroxy-3-methoxyphenyl)-3H-benzimidazol-5-yl]amino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc2nc(-c3ccc(O)c(OC)c3)[nH]c2c1
InChIInChI=1S/C17H15N7O2/c1-26-15-6-9(2-5-14(15)25)17-21-11-4-3-10(7-12(11)22-17)23-24-13(8-18)16(19)20/h2-7,23,25H,1H3,(H3,19,20)(H,21,22)/b24-13+
InChIKeyFZHCRHIRJXGITP-ZMOGYAJESA-N
MW349.35 g/mol
LogP2.17
Rot. Bonds5

About (1Z)-2-amino-N-[[2-(4-hydroxy-3-methoxyphenyl)-3H-benzimidazol-5-yl]amino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[[2-(4-hydroxy-3-methoxyphenyl)-3H-benzimidazol-5-yl]amino]-2-iminoethanimidoyl cyanide (PubChem CID 172979792) has the molecular formula C17H15N7O2 and a molecular weight of 349.35 g/mol. Its IUPAC name is (1Z)-2-amino-N-[[2-(4-hydroxy-3-methoxyphenyl)-3H-benzimidazol-5-yl]amino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[[2-(4-hydroxy-3-methoxyphenyl)-3H-benzimidazol-5-yl]amino]-2-iminoethanimidoyl cyanide
PubChem CID172979792
Molecular FormulaC17H15N7O2
Molecular Weight349.35 g/mol
Exact Mass349.13
IUPAC Name(1Z)-2-amino-N-[[2-(4-hydroxy-3-methoxyphenyl)-3H-benzimidazol-5-yl]amino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc2nc(-c3ccc(O)c(OC)c3)[nH]c2c1
InChIInChI=1S/C17H15N7O2/c1-26-15-6-9(2-5-14(15)25)17-21-11-4-3-10(7-12(11)22-17)23-24-13(8-18)16(19)20/h2-7,23,25H,1H3,(H3,19,20)(H,21,22)/b24-13+
InChIKeyFZHCRHIRJXGITP-ZMOGYAJESA-N
XLogP2.17
TPSA156.19 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

(1Z)-2-amino-N-[[2-(4-benzamidophenyl)-3H-benzimidazol-5-yl]amino]-2-iminoethanimidoyl cyanide
CID 172977651
(1Z)-2-amino-N-[3-(6-bromo-1H-benzimidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172978953
(1Z)-2-amino-N-(3-ethenyl-4-methoxyanilino)-2-iminoethanimidoyl cyanide
CID 172979644
(1Z)-2-amino-N-(3-chloro-4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172980240
(1Z)-2-amino-N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]-2-iminoethanimidoyl cyanide
CID 172978990
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid
CID 172931853
5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid
CID 172976196
(1Z)-2-amino-2-imino-N-[4-(4-methoxyphenoxy)anilino]ethanimidoyl cyanide
CID 172932012
2-methoxy-4-(6-phenyl-1H-benzimidazol-2-yl)phenol
CID 140987224
(1Z)-2-amino-2-imino-N-(2-methoxy-5-phenylanilino)ethanimidoyl cyanide
CID 172932129
5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-hydroxybenzoic acid
CID 172931662
2-methoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenol
CID 135616944

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[[2-(4-hydroxy-3-methoxyphenyl)-3H-benzimidazol-5-yl]amino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[[2-(4-hydroxy-3-methoxyphenyl)-3H-benzimidazol-5-yl]amino]-2-iminoethanimidoyl cyanide (CID 172979792) is (1Z)-2-amino-N-[[2-(4-hydroxy-3-methoxyphenyl)-3H-benzimidazol-5-yl]amino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[[2-(4-hydroxy-3-methoxyphenyl)-3H-benzimidazol-5-yl]amino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[[2-(4-hydroxy-3-methoxyphenyl)-3H-benzimidazol-5-yl]amino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc2nc(-c3ccc(O)c(OC)c3)[nH]c2c1.
What is the InChIKey of (1Z)-2-amino-N-[[2-(4-hydroxy-3-methoxyphenyl)-3H-benzimidazol-5-yl]amino]-2-iminoethanimidoyl cyanide?
The InChIKey is FZHCRHIRJXGITP-ZMOGYAJESA-N. The full InChI is InChI=1S/C17H15N7O2/c1-26-15-6-9(2-5-14(15)25)17-21-11-4-3-10(7-12(11)22-17)23-24-13(8-18)16(19)20/h2-7,23,25H,1H3,(H3,19,20)(H,21,22)/b24-13+.
What are the key properties of (1Z)-2-amino-N-[[2-(4-hydroxy-3-methoxyphenyl)-3H-benzimidazol-5-yl]amino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[[2-(4-hydroxy-3-methoxyphenyl)-3H-benzimidazol-5-yl]amino]-2-iminoethanimidoyl cyanide has a molecular weight of 349.35 g/mol, XLogP of 2.17, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[[2-(4-hydroxy-3-methoxyphenyl)-3H-benzimidazol-5-yl]amino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172979792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).