(1Z)-2-(azepan-1-yl)-2-imino-N-(4-methoxyanilino)ethanimidoyl cyanide

C16H21N5O — CID 6399458

IUPAC(1Z)-2-(azepan-1-yl)-2-imino-N-(4-methoxyanilino)ethanimidoyl cyanide
SMILES[H]/N=C(C(\C#N)=N/Nc1ccc(OC)cc1)/N1CCCCCC1
InChIInChI=1S/C16H21N5O/c1-22-14-8-6-13(7-9-14)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-
InChIKeySKSVLXSIXFUYLH-ZMEOEOGSSA-N
MW299.38 g/mol
LogP2.84
Rot. Bonds4

About (1Z)-2-(azepan-1-yl)-2-imino-N-(4-methoxyanilino)ethanimidoyl cyanide

(1Z)-2-(azepan-1-yl)-2-imino-N-(4-methoxyanilino)ethanimidoyl cyanide (PubChem CID 6399458) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is (1Z)-2-(azepan-1-yl)-2-imino-N-(4-methoxyanilino)ethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-(azepan-1-yl)-2-imino-N-(4-methoxyanilino)ethanimidoyl cyanide
PubChem CID6399458
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name(1Z)-2-(azepan-1-yl)-2-imino-N-(4-methoxyanilino)ethanimidoyl cyanide
SMILES[H]/N=C(C(\C#N)=N/Nc1ccc(OC)cc1)/N1CCCCCC1
InChIInChI=1S/C16H21N5O/c1-22-14-8-6-13(7-9-14)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-
InChIKeySKSVLXSIXFUYLH-ZMEOEOGSSA-N
XLogP2.84
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(azepan-1-yl)-2-imino-N-(4-methoxyanilino)ethanimidoyl cyanide
CID 6614543
(1Z)-2-amino-2-imino-N-[4-(4-methoxyphenoxy)anilino]ethanimidoyl cyanide
CID 172932012
N-anilino-2-imino-2-morpholin-4-ylethanimidoyl cyanide
CID 6822999
(1Z)-2-amino-2-(azepan-1-ium-1-ylidene)-N-(4-methoxyanilino)ethanimidoyl cyanide
CID 6896439
2-imino-N-(2-methoxyanilino)-2-morpholin-4-ylethanimidoyl cyanide
CID 6614545
2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile
CID 169337896
(1E)-1-cyano-N-(4-methoxyphenyl)methanehydrazonoyl chloride
CID 90158450
ethyl (2E)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 6880876
ethyl (2Z)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 5417584
(1Z)-2-(4-methoxyphenyl)-N-(4-methylanilino)-2-oxoethanimidoyl cyanide
CID 6293273
(1Z)-2-amino-2-imino-N-[3-[(4-methoxyphenyl)sulfamoyl]anilino]ethanimidoyl cyanide
CID 172978050
(1Z)-2-amino-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]anilino]-2-iminoethanimidoyl cyanide
CID 172977921

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-(azepan-1-yl)-2-imino-N-(4-methoxyanilino)ethanimidoyl cyanide?
The IUPAC name of (1Z)-2-(azepan-1-yl)-2-imino-N-(4-methoxyanilino)ethanimidoyl cyanide (CID 6399458) is (1Z)-2-(azepan-1-yl)-2-imino-N-(4-methoxyanilino)ethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-(azepan-1-yl)-2-imino-N-(4-methoxyanilino)ethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-(azepan-1-yl)-2-imino-N-(4-methoxyanilino)ethanimidoyl cyanide is [H]/N=C(C(\C#N)=N/Nc1ccc(OC)cc1)/N1CCCCCC1.
What is the InChIKey of (1Z)-2-(azepan-1-yl)-2-imino-N-(4-methoxyanilino)ethanimidoyl cyanide?
The InChIKey is SKSVLXSIXFUYLH-ZMEOEOGSSA-N. The full InChI is InChI=1S/C16H21N5O/c1-22-14-8-6-13(7-9-14)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 (1Z)-2-(azepan-1-yl)-2-imino-N-(4-methoxyanilino)ethanimidoyl cyanide?
(1Z)-2-(azepan-1-yl)-2-imino-N-(4-methoxyanilino)ethanimidoyl cyanide has a molecular weight of 299.38 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-(azepan-1-yl)-2-imino-N-(4-methoxyanilino)ethanimidoyl cyanide is sourced from PubChem (CID 6399458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).