(1Z)-2-amino-N-[3-chloro-4-(diethylamino)anilino]-2-iminoethanimidoyl cyanide

C13H17ClN6 — CID 172976932

IUPAC(1Z)-2-amino-N-[3-chloro-4-(diethylamino)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(N(CC)CC)c(Cl)c1
InChIInChI=1S/C13H17ClN6/c1-3-20(4-2)12-6-5-9(7-10(12)14)18-19-11(8-15)13(16)17/h5-7,18H,3-4H2,1-2H3,(H3,16,17)/b19-11+
InChIKeyATUJHGLQWNHYDL-YBFXNURJSA-N
MW292.77 g/mol
LogP2.41
Rot. Bonds6

About (1Z)-2-amino-N-[3-chloro-4-(diethylamino)anilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[3-chloro-4-(diethylamino)anilino]-2-iminoethanimidoyl cyanide (PubChem CID 172976932) has the molecular formula C13H17ClN6 and a molecular weight of 292.77 g/mol. Its IUPAC name is (1Z)-2-amino-N-[3-chloro-4-(diethylamino)anilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[3-chloro-4-(diethylamino)anilino]-2-iminoethanimidoyl cyanide
PubChem CID172976932
Molecular FormulaC13H17ClN6
Molecular Weight292.77 g/mol
Exact Mass292.12
IUPAC Name(1Z)-2-amino-N-[3-chloro-4-(diethylamino)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(N(CC)CC)c(Cl)c1
InChIInChI=1S/C13H17ClN6/c1-3-20(4-2)12-6-5-9(7-10(12)14)18-19-11(8-15)13(16)17/h5-7,18H,3-4H2,1-2H3,(H3,16,17)/b19-11+
InChIKeyATUJHGLQWNHYDL-YBFXNURJSA-N
XLogP2.41
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931907
(1Z)-2-amino-N-(3-chloro-4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172980240
(1Z)-2-amino-N-(3-chloro-4-cyanoanilino)-2-iminoethanimidoyl cyanide
CID 172980323
(1Z)-2-amino-N-[4-(butanoylamino)-3-chloroanilino]-2-iminoethanimidoyl cyanide
CID 172977506
(1Z)-2-amino-N-[3-(diethylaminomethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172978525
(1Z)-2-amino-N-[3-chloro-4-(2-methylpropanoylamino)anilino]-2-iminoethanimidoyl cyanide
CID 172977201
(1Z)-2-amino-N-(4-ethylsulfanylanilino)-2-iminoethanimidoyl cyanide
CID 172977634
(1Z)-2-amino-N-(4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931572
(1Z)-2-amino-N-[3-(ethylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide
CID 172976316
(1Z)-2-amino-N-(3-chloro-4-ethoxy-5-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172980242
(1Z)-2-amino-2-imino-N-[(2-propyl-1,3-benzothiazol-6-yl)amino]ethanimidoyl cyanide
CID 172979631
(1Z)-2-amino-N-[(3-chloroisoquinolin-6-yl)amino]-2-iminoethanimidoyl cyanide
CID 172979432

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[3-chloro-4-(diethylamino)anilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[3-chloro-4-(diethylamino)anilino]-2-iminoethanimidoyl cyanide (CID 172976932) is (1Z)-2-amino-N-[3-chloro-4-(diethylamino)anilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[3-chloro-4-(diethylamino)anilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[3-chloro-4-(diethylamino)anilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc(N(CC)CC)c(Cl)c1.
What is the InChIKey of (1Z)-2-amino-N-[3-chloro-4-(diethylamino)anilino]-2-iminoethanimidoyl cyanide?
The InChIKey is ATUJHGLQWNHYDL-YBFXNURJSA-N. The full InChI is InChI=1S/C13H17ClN6/c1-3-20(4-2)12-6-5-9(7-10(12)14)18-19-11(8-15)13(16)17/h5-7,18H,3-4H2,1-2H3,(H3,16,17)/b19-11+.
What are the key properties of (1Z)-2-amino-N-[3-chloro-4-(diethylamino)anilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[3-chloro-4-(diethylamino)anilino]-2-iminoethanimidoyl cyanide has a molecular weight of 292.77 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[3-chloro-4-(diethylamino)anilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172976932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).