(1Z)-2-amino-N-(2-chloro-5-morpholin-4-ylanilino)-2-iminoethanimidoyl cyanide

C13H15ClN6O — CID 172980104

IUPAC(1Z)-2-amino-N-(2-chloro-5-morpholin-4-ylanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(N2CCOCC2)ccc1Cl
InChIInChI=1S/C13H15ClN6O/c14-10-2-1-9(20-3-5-21-6-4-20)7-11(10)18-19-12(8-15)13(16)17/h1-2,7,18H,3-6H2,(H3,16,17)/b19-12+
InChIKeyYKIDKZRJRJUDMC-XDHOZWIPSA-N
MW306.76 g/mol
LogP1.40
Rot. Bonds4

About (1Z)-2-amino-N-(2-chloro-5-morpholin-4-ylanilino)-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-(2-chloro-5-morpholin-4-ylanilino)-2-iminoethanimidoyl cyanide (PubChem CID 172980104) has the molecular formula C13H15ClN6O and a molecular weight of 306.76 g/mol. Its IUPAC name is (1Z)-2-amino-N-(2-chloro-5-morpholin-4-ylanilino)-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-(2-chloro-5-morpholin-4-ylanilino)-2-iminoethanimidoyl cyanide
PubChem CID172980104
Molecular FormulaC13H15ClN6O
Molecular Weight306.76 g/mol
Exact Mass306.10
IUPAC Name(1Z)-2-amino-N-(2-chloro-5-morpholin-4-ylanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(N2CCOCC2)ccc1Cl
InChIInChI=1S/C13H15ClN6O/c14-10-2-1-9(20-3-5-21-6-4-20)7-11(10)18-19-12(8-15)13(16)17/h1-2,7,18H,3-6H2,(H3,16,17)/b19-12+
InChIKeyYKIDKZRJRJUDMC-XDHOZWIPSA-N
XLogP1.40
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.76
LogP ≤ 51.40
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

2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-morpholin-4-ylbenzoic acid
CID 172979782
(1Z)-2-amino-2-imino-N-(2-morpholin-4-ylanilino)ethanimidoyl cyanide
CID 172976073
(1Z)-2-amino-N-(2-chloro-5-cyanoanilino)-2-iminoethanimidoyl cyanide
CID 172931799
(1Z)-2-amino-N-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-iminoethanimidoyl cyanide
CID 172980151
(1Z)-2-amino-2-imino-N-(2-methylsulfonyl-5-piperidin-1-ylanilino)ethanimidoyl cyanide
CID 172977456
(1Z)-2-amino-N-[2-chloro-5-(methylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide
CID 172976257
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-(4-methylpiperazin-1-yl)benzoic acid
CID 172979298
(1Z)-2-amino-2-imino-N-(4-piperazin-1-ylanilino)ethanimidoyl cyanide
CID 172976456
(1E)-2-amino-N-(2,6-dichloroanilino)-2-iminoethanimidoyl cyanide
CID 162440498
(1Z)-2-amino-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172978140
(1Z)-2-amino-2-imino-N-[2-(2-morpholin-4-ylethoxy)anilino]ethanimidoyl cyanide
CID 172979089
(1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931907

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-(2-chloro-5-morpholin-4-ylanilino)-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-(2-chloro-5-morpholin-4-ylanilino)-2-iminoethanimidoyl cyanide (CID 172980104) is (1Z)-2-amino-N-(2-chloro-5-morpholin-4-ylanilino)-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-(2-chloro-5-morpholin-4-ylanilino)-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-(2-chloro-5-morpholin-4-ylanilino)-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cc(N2CCOCC2)ccc1Cl.
What is the InChIKey of (1Z)-2-amino-N-(2-chloro-5-morpholin-4-ylanilino)-2-iminoethanimidoyl cyanide?
The InChIKey is YKIDKZRJRJUDMC-XDHOZWIPSA-N. The full InChI is InChI=1S/C13H15ClN6O/c14-10-2-1-9(20-3-5-21-6-4-20)7-11(10)18-19-12(8-15)13(16)17/h1-2,7,18H,3-6H2,(H3,16,17)/b19-12+.
What are the key properties of (1Z)-2-amino-N-(2-chloro-5-morpholin-4-ylanilino)-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-(2-chloro-5-morpholin-4-ylanilino)-2-iminoethanimidoyl cyanide has a molecular weight of 306.76 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-(2-chloro-5-morpholin-4-ylanilino)-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172980104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).