methyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(propan-2-ylamino)benzoate

C14H18N6O2 — CID 172976444

IUPACmethyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(propan-2-ylamino)benzoate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(C(=O)OC)ccc1NC(C)C
InChIInChI=1S/C14H18N6O2/c1-8(2)18-10-5-4-9(14(21)22-3)6-11(10)19-20-12(7-15)13(16)17/h4-6,8,18-19H,1-3H3,(H3,16,17)/b20-12+
InChIKeyKCAVTQMOLKJIAE-UDWIEESQSA-N
MW302.34 g/mol
LogP1.52
Rot. Bonds6

About methyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(propan-2-ylamino)benzoate

methyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(propan-2-ylamino)benzoate (PubChem CID 172976444) has the molecular formula C14H18N6O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is methyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(propan-2-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(propan-2-ylamino)benzoate
PubChem CID172976444
Molecular FormulaC14H18N6O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Namemethyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(propan-2-ylamino)benzoate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(C(=O)OC)ccc1NC(C)C
InChIInChI=1S/C14H18N6O2/c1-8(2)18-10-5-4-9(14(21)22-3)6-11(10)19-20-12(7-15)13(16)17/h4-6,8,18-19H,1-3H3,(H3,16,17)/b20-12+
InChIKeyKCAVTQMOLKJIAE-UDWIEESQSA-N
XLogP1.52
TPSA136.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 51.52
H-Bond Donors ≤ 54
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'}

Analyze methyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(propan-2-ylamino)benzoate with MolForge

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Related Compounds

methyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylbenzoate
CID 172931597
tert-butyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorobenzoate
CID 172979189
propan-2-yl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate
CID 172931870
(1Z)-2-amino-N-[2-chloro-5-(methylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide
CID 172976257
(1Z)-N-(2-acetamido-5-chloroanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172976589
(1Z)-2-amino-N-(4-bromo-2-propan-2-ylanilino)-2-iminoethanimidoyl cyanide
CID 172976835
methyl 4-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]benzoate
CID 172976151
(1Z)-2-amino-N-(4-bromo-2-propan-2-yloxyanilino)-2-iminoethanimidoyl cyanide
CID 172977487
(1Z)-N-(2-acetamido-5-ethoxyanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172976247
(1Z)-2-amino-N-[4-(dimethylamino)-2-methoxyanilino]-2-iminoethanimidoyl cyanide
CID 172977383
propan-2-yl 4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoate
CID 172977339
(1Z)-N-(2-acetamidoanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172931881

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(propan-2-ylamino)benzoate?
The IUPAC name of methyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(propan-2-ylamino)benzoate (CID 172976444) is methyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(propan-2-ylamino)benzoate.
What is the SMILES notation for methyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(propan-2-ylamino)benzoate?
The canonical SMILES for methyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(propan-2-ylamino)benzoate is [H]/N=C(N)/C(C#N)=N/Nc1cc(C(=O)OC)ccc1NC(C)C.
What is the InChIKey of methyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(propan-2-ylamino)benzoate?
The InChIKey is KCAVTQMOLKJIAE-UDWIEESQSA-N. The full InChI is InChI=1S/C14H18N6O2/c1-8(2)18-10-5-4-9(14(21)22-3)6-11(10)19-20-12(7-15)13(16)17/h4-6,8,18-19H,1-3H3,(H3,16,17)/b20-12+.
What are the key properties of methyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(propan-2-ylamino)benzoate?
methyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(propan-2-ylamino)benzoate has a molecular weight of 302.34 g/mol, XLogP of 1.52, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(propan-2-ylamino)benzoate is sourced from PubChem (CID 172976444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).