(1Z)-2-amino-N-[5-(imidazol-1-ylmethyl)-2-methoxyanilino]-2-iminoethanimidoyl cyanide

C14H15N7O — CID 172977488

IUPAC(1Z)-2-amino-N-[5-(imidazol-1-ylmethyl)-2-methoxyanilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(Cn2ccnc2)ccc1OC
InChIInChI=1S/C14H15N7O/c1-22-13-3-2-10(8-21-5-4-18-9-21)6-11(13)19-20-12(7-15)14(16)17/h2-6,9,19H,8H2,1H3,(H3,16,17)/b20-12+
InChIKeyLSRSTRBJNRPXJF-UDWIEESQSA-N
MW297.32 g/mol
LogP1.17
Rot. Bonds6

About (1Z)-2-amino-N-[5-(imidazol-1-ylmethyl)-2-methoxyanilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[5-(imidazol-1-ylmethyl)-2-methoxyanilino]-2-iminoethanimidoyl cyanide (PubChem CID 172977488) has the molecular formula C14H15N7O and a molecular weight of 297.32 g/mol. Its IUPAC name is (1Z)-2-amino-N-[5-(imidazol-1-ylmethyl)-2-methoxyanilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[5-(imidazol-1-ylmethyl)-2-methoxyanilino]-2-iminoethanimidoyl cyanide
PubChem CID172977488
Molecular FormulaC14H15N7O
Molecular Weight297.32 g/mol
Exact Mass297.13
IUPAC Name(1Z)-2-amino-N-[5-(imidazol-1-ylmethyl)-2-methoxyanilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(Cn2ccnc2)ccc1OC
InChIInChI=1S/C14H15N7O/c1-22-13-3-2-10(8-21-5-4-18-9-21)6-11(13)19-20-12(7-15)14(16)17/h2-6,9,19H,8H2,1H3,(H3,16,17)/b20-12+
InChIKeyLSRSTRBJNRPXJF-UDWIEESQSA-N
XLogP1.17
TPSA125.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 51.17
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[5-(imidazol-1-ylmethyl)-2-methoxyanilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[5-(imidazol-1-ylmethyl)-2-methoxyanilino]-2-iminoethanimidoyl cyanide (CID 172977488) is (1Z)-2-amino-N-[5-(imidazol-1-ylmethyl)-2-methoxyanilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[5-(imidazol-1-ylmethyl)-2-methoxyanilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[5-(imidazol-1-ylmethyl)-2-methoxyanilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cc(Cn2ccnc2)ccc1OC.
What is the InChIKey of (1Z)-2-amino-N-[5-(imidazol-1-ylmethyl)-2-methoxyanilino]-2-iminoethanimidoyl cyanide?
The InChIKey is LSRSTRBJNRPXJF-UDWIEESQSA-N. The full InChI is InChI=1S/C14H15N7O/c1-22-13-3-2-10(8-21-5-4-18-9-21)6-11(13)19-20-12(7-15)14(16)17/h2-6,9,19H,8H2,1H3,(H3,16,17)/b20-12+.
What are the key properties of (1Z)-2-amino-N-[5-(imidazol-1-ylmethyl)-2-methoxyanilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[5-(imidazol-1-ylmethyl)-2-methoxyanilino]-2-iminoethanimidoyl cyanide has a molecular weight of 297.32 g/mol, XLogP of 1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[5-(imidazol-1-ylmethyl)-2-methoxyanilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172977488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).