(1E)-2-(azepan-1-yl)-2-imino-N-(4-methylanilino)ethanimidoyl cyanide

C16H21N5 — CID 6401033

IUPAC(1E)-2-(azepan-1-yl)-2-imino-N-(4-methylanilino)ethanimidoyl cyanide
SMILES[H]/N=C(C(\C#N)=N\Nc1ccc(C)cc1)/N1CCCCCC1
InChIInChI=1S/C16H21N5/c1-13-6-8-14(9-7-13)19-20-15(12-17)16(18)21-10-4-2-3-5-11-21/h6-9,18-19H,2-5,10-11H2,1H3/b18-16+,20-15+
InChIKeyQYMPACHMHMQLTD-TVLBYWEZSA-N
MW283.38 g/mol
LogP3.14
Rot. Bonds3

About (1E)-2-(azepan-1-yl)-2-imino-N-(4-methylanilino)ethanimidoyl cyanide

(1E)-2-(azepan-1-yl)-2-imino-N-(4-methylanilino)ethanimidoyl cyanide (PubChem CID 6401033) has the molecular formula C16H21N5 and a molecular weight of 283.38 g/mol. Its IUPAC name is (1E)-2-(azepan-1-yl)-2-imino-N-(4-methylanilino)ethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-2-(azepan-1-yl)-2-imino-N-(4-methylanilino)ethanimidoyl cyanide
PubChem CID6401033
Molecular FormulaC16H21N5
Molecular Weight283.38 g/mol
Exact Mass283.18
IUPAC Name(1E)-2-(azepan-1-yl)-2-imino-N-(4-methylanilino)ethanimidoyl cyanide
SMILES[H]/N=C(C(\C#N)=N\Nc1ccc(C)cc1)/N1CCCCCC1
InChIInChI=1S/C16H21N5/c1-13-6-8-14(9-7-13)19-20-15(12-17)16(18)21-10-4-2-3-5-11-21/h6-9,18-19H,2-5,10-11H2,1H3/b18-16+,20-15+
InChIKeyQYMPACHMHMQLTD-TVLBYWEZSA-N
XLogP3.14
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (1E)-2-(azepan-1-yl)-2-imino-N-(4-methylanilino)ethanimidoyl cyanide?
The IUPAC name of (1E)-2-(azepan-1-yl)-2-imino-N-(4-methylanilino)ethanimidoyl cyanide (CID 6401033) is (1E)-2-(azepan-1-yl)-2-imino-N-(4-methylanilino)ethanimidoyl cyanide.
What is the SMILES notation for (1E)-2-(azepan-1-yl)-2-imino-N-(4-methylanilino)ethanimidoyl cyanide?
The canonical SMILES for (1E)-2-(azepan-1-yl)-2-imino-N-(4-methylanilino)ethanimidoyl cyanide is [H]/N=C(C(\C#N)=N\Nc1ccc(C)cc1)/N1CCCCCC1.
What is the InChIKey of (1E)-2-(azepan-1-yl)-2-imino-N-(4-methylanilino)ethanimidoyl cyanide?
The InChIKey is QYMPACHMHMQLTD-TVLBYWEZSA-N. The full InChI is InChI=1S/C16H21N5/c1-13-6-8-14(9-7-13)19-20-15(12-17)16(18)21-10-4-2-3-5-11-21/h6-9,18-19H,2-5,10-11H2,1H3/b18-16+,20-15+.
What are the key properties of (1E)-2-(azepan-1-yl)-2-imino-N-(4-methylanilino)ethanimidoyl cyanide?
(1E)-2-(azepan-1-yl)-2-imino-N-(4-methylanilino)ethanimidoyl cyanide has a molecular weight of 283.38 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-(azepan-1-yl)-2-imino-N-(4-methylanilino)ethanimidoyl cyanide is sourced from PubChem (CID 6401033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).