benzyl N-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]carbamate

C17H16N6O2 — CID 172978187

IUPACbenzyl N-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]carbamate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc(NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C17H16N6O2/c18-10-15(16(19)20)23-22-14-8-4-7-13(9-14)21-17(24)25-11-12-5-2-1-3-6-12/h1-9,22H,11H2,(H3,19,20)(H,21,24)/b23-15+
InChIKeyVFHGEZRJZKZUPZ-HZHRSRAPSA-N
MW336.36 g/mol
LogP2.66
Rot. Bonds6

About benzyl N-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]carbamate

benzyl N-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]carbamate (PubChem CID 172978187) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is benzyl N-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]carbamate
PubChem CID172978187
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC Namebenzyl N-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]carbamate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc(NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C17H16N6O2/c18-10-15(16(19)20)23-22-14-8-4-7-13(9-14)21-17(24)25-11-12-5-2-1-3-6-12/h1-9,22H,11H2,(H3,19,20)(H,21,24)/b23-15+
InChIKeyVFHGEZRJZKZUPZ-HZHRSRAPSA-N
XLogP2.66
TPSA136.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 52.66
H-Bond Donors ≤ 54
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

methyl 2-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]acetate
CID 172976197
(1Z)-2-amino-N-[3-(cyclopropanecarbonylamino)anilino]-2-iminoethanimidoyl cyanide
CID 172976419
benzyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate
CID 172979250
(1Z)-2-amino-N-[3-(diethylaminomethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172978525
4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoic acid
CID 172977638
propan-2-yl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate
CID 172931870
(1Z)-2-amino-2-imino-N-[3-[(4-methoxyphenyl)carbamoyl]anilino]ethanimidoyl cyanide
CID 172976313
(1Z)-2-amino-2-imino-N-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]ethanimidoyl cyanide
CID 172979286
(1Z)-2-amino-N-[3-(3-fluorophenyl)anilino]-2-iminoethanimidoyl cyanide
CID 172979314
5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-hydroxybenzoic acid
CID 172931662
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-hydroxybenzoic acid
CID 172931575
(1Z)-2-amino-N-[3-(4-cyanophenyl)anilino]-2-iminoethanimidoyl cyanide
CID 172978039

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]carbamate?
The IUPAC name of benzyl N-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]carbamate (CID 172978187) is benzyl N-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]carbamate.
What is the SMILES notation for benzyl N-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]carbamate?
The canonical SMILES for benzyl N-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]carbamate is [H]/N=C(N)/C(C#N)=N/Nc1cccc(NC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]carbamate?
The InChIKey is VFHGEZRJZKZUPZ-HZHRSRAPSA-N. The full InChI is InChI=1S/C17H16N6O2/c18-10-15(16(19)20)23-22-14-8-4-7-13(9-14)21-17(24)25-11-12-5-2-1-3-6-12/h1-9,22H,11H2,(H3,19,20)(H,21,24)/b23-15+.
What are the key properties of benzyl N-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]carbamate?
benzyl N-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]carbamate has a molecular weight of 336.36 g/mol, XLogP of 2.66, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]carbamate is sourced from PubChem (CID 172978187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).