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

C19H19N5O2 — CID 172977339

IUPACpropan-2-yl 4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc(-c2ccc(C(=O)OC(C)C)cc2)c1
InChIInChI=1S/C19H19N5O2/c1-12(2)26-19(25)14-8-6-13(7-9-14)15-4-3-5-16(10-15)23-24-17(11-20)18(21)22/h3-10,12,23H,1-2H3,(H3,21,22)/b24-17+
InChIKeyOHHIEEKVOCHLPF-JJIBRWJFSA-N
MW349.39 g/mol
LogP3.15
Rot. Bonds6

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

propan-2-yl 4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoate (PubChem CID 172977339) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is propan-2-yl 4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoate
PubChem CID172977339
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Namepropan-2-yl 4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc(-c2ccc(C(=O)OC(C)C)cc2)c1
InChIInChI=1S/C19H19N5O2/c1-12(2)26-19(25)14-8-6-13(7-9-14)15-4-3-5-16(10-15)23-24-17(11-20)18(21)22/h3-10,12,23H,1-2H3,(H3,21,22)/b24-17+
InChIKeyOHHIEEKVOCHLPF-JJIBRWJFSA-N
XLogP3.15
TPSA124.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.15
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'}

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Related Compounds

propan-2-yl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate
CID 172931870
4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoic acid
CID 172977638
(1Z)-2-amino-N-[3-(4-cyanophenyl)anilino]-2-iminoethanimidoyl cyanide
CID 172978039
(1Z)-2-amino-N-[3-(3-fluorophenyl)anilino]-2-iminoethanimidoyl cyanide
CID 172979314
(1Z)-2-amino-2-imino-N-(3-propan-2-ylanilino)ethanimidoyl cyanide
CID 172980200
(1Z)-2-amino-2-imino-N-[3-(2-methylpropylcarbamoyl)anilino]ethanimidoyl cyanide
CID 172976686
(1Z)-2-amino-2-imino-N-(3-propan-2-ylsulfonylanilino)ethanimidoyl cyanide
CID 172979078
methyl 3-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-1H-pyrazole-5-carboxylate
CID 172978184
(1Z)-2-amino-2-imino-N-[3-[(4-methoxyphenyl)carbamoyl]anilino]ethanimidoyl cyanide
CID 172976313
methyl 2-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]acetate
CID 172976197
(1Z)-2-amino-N-[3-(ethylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide
CID 172976316
(1Z)-2-amino-N-[3-(1H-imidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172980221

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoate?
The IUPAC name of propan-2-yl 4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoate (CID 172977339) is propan-2-yl 4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoate?
The canonical SMILES for propan-2-yl 4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoate is [H]/N=C(N)/C(C#N)=N/Nc1cccc(-c2ccc(C(=O)OC(C)C)cc2)c1.
What is the InChIKey of propan-2-yl 4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoate?
The InChIKey is OHHIEEKVOCHLPF-JJIBRWJFSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-12(2)26-19(25)14-8-6-13(7-9-14)15-4-3-5-16(10-15)23-24-17(11-20)18(21)22/h3-10,12,23H,1-2H3,(H3,21,22)/b24-17+.
What are the key properties of propan-2-yl 4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoate?
propan-2-yl 4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoate has a molecular weight of 349.39 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoate is sourced from PubChem (CID 172977339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).