(1Z)-2-amino-2-imino-N-[4-[3-(methylcarbamoyl)phenoxy]anilino]ethanimidoyl cyanide

C17H16N6O2 — CID 172979156

IUPAC(1Z)-2-amino-2-imino-N-[4-[3-(methylcarbamoyl)phenoxy]anilino]ethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(Oc2cccc(C(=O)NC)c2)cc1
InChIInChI=1S/C17H16N6O2/c1-21-17(24)11-3-2-4-14(9-11)25-13-7-5-12(6-8-13)22-23-15(10-18)16(19)20/h2-9,22H,1H3,(H3,19,20)(H,21,24)/b23-15+
InChIKeyHDLODQQMRIBOBO-HZHRSRAPSA-N
MW336.36 g/mol
LogP2.07
Rot. Bonds6

About (1Z)-2-amino-2-imino-N-[4-[3-(methylcarbamoyl)phenoxy]anilino]ethanimidoyl cyanide

(1Z)-2-amino-2-imino-N-[4-[3-(methylcarbamoyl)phenoxy]anilino]ethanimidoyl cyanide (PubChem CID 172979156) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is (1Z)-2-amino-2-imino-N-[4-[3-(methylcarbamoyl)phenoxy]anilino]ethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-2-imino-N-[4-[3-(methylcarbamoyl)phenoxy]anilino]ethanimidoyl cyanide
PubChem CID172979156
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC Name(1Z)-2-amino-2-imino-N-[4-[3-(methylcarbamoyl)phenoxy]anilino]ethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(Oc2cccc(C(=O)NC)c2)cc1
InChIInChI=1S/C17H16N6O2/c1-21-17(24)11-3-2-4-14(9-11)25-13-7-5-12(6-8-13)22-23-15(10-18)16(19)20/h2-9,22H,1H3,(H3,19,20)(H,21,24)/b23-15+
InChIKeyHDLODQQMRIBOBO-HZHRSRAPSA-N
XLogP2.07
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 ≤ 52.07
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

(1Z)-2-amino-2-imino-N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]anilino]ethanimidoyl cyanide
CID 172931760
(1Z)-2-amino-2-imino-N-[4-(4-methoxyphenoxy)anilino]ethanimidoyl cyanide
CID 172932012
(1Z)-2-amino-2-imino-N-[3-[(4-methoxyphenyl)carbamoyl]anilino]ethanimidoyl cyanide
CID 172976313
(1Z)-2-amino-N-[3-(ethylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide
CID 172976316
(1Z)-2-amino-N-[4-[(2-carbamoyl-4-pyridinyl)oxy]anilino]-2-iminoethanimidoyl cyanide
CID 172979296
(1Z)-2-amino-2-imino-N-[3-(2-methylpropylcarbamoyl)anilino]ethanimidoyl cyanide
CID 172976686
2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenoxy]benzoic acid
CID 172977341
(1Z)-2-amino-N-[2-chloro-5-(methylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide
CID 172976257
propan-2-yl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate
CID 172931870
(1Z)-2-amino-2-imino-N-[[2-(methylcarbamoyl)-1-benzothiophen-5-yl]amino]ethanimidoyl cyanide
CID 172978322
(1Z)-2-amino-N-[4-(difluoromethoxy)anilino]-2-iminoethanimidoyl cyanide
CID 172931759
(1Z)-2-amino-N-(4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931572

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-2-imino-N-[4-[3-(methylcarbamoyl)phenoxy]anilino]ethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-2-imino-N-[4-[3-(methylcarbamoyl)phenoxy]anilino]ethanimidoyl cyanide (CID 172979156) is (1Z)-2-amino-2-imino-N-[4-[3-(methylcarbamoyl)phenoxy]anilino]ethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-2-imino-N-[4-[3-(methylcarbamoyl)phenoxy]anilino]ethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-2-imino-N-[4-[3-(methylcarbamoyl)phenoxy]anilino]ethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc(Oc2cccc(C(=O)NC)c2)cc1.
What is the InChIKey of (1Z)-2-amino-2-imino-N-[4-[3-(methylcarbamoyl)phenoxy]anilino]ethanimidoyl cyanide?
The InChIKey is HDLODQQMRIBOBO-HZHRSRAPSA-N. The full InChI is InChI=1S/C17H16N6O2/c1-21-17(24)11-3-2-4-14(9-11)25-13-7-5-12(6-8-13)22-23-15(10-18)16(19)20/h2-9,22H,1H3,(H3,19,20)(H,21,24)/b23-15+.
What are the key properties of (1Z)-2-amino-2-imino-N-[4-[3-(methylcarbamoyl)phenoxy]anilino]ethanimidoyl cyanide?
(1Z)-2-amino-2-imino-N-[4-[3-(methylcarbamoyl)phenoxy]anilino]ethanimidoyl cyanide has a molecular weight of 336.36 g/mol, XLogP of 2.07, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-2-imino-N-[4-[3-(methylcarbamoyl)phenoxy]anilino]ethanimidoyl cyanide is sourced from PubChem (CID 172979156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).