2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide

C20H40IN5O — CID 111325367

IUPAC2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC1CCCCC1)NCCCN1CCCCCC1.I
InChIInChI=1S/C20H39N5O.HI/c1-2-21-20(22-13-10-16-25-14-8-3-4-9-15-25)23-17-19(26)24-18-11-6-5-7-12-18;/h18H,2-17H2,1H3,(H,24,26)(H2,21,22,23);1H
InChIKeyGSVSEOYNHCGWDY-UHFFFAOYSA-N
MW493.48 g/mol
LogP2.87
Rot. Bonds8

About 2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide

2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide (PubChem CID 111325367) has the molecular formula C20H40IN5O and a molecular weight of 493.48 g/mol. Its IUPAC name is 2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide
PubChem CID111325367
Molecular FormulaC20H40IN5O
Molecular Weight493.48 g/mol
Exact Mass493.23
IUPAC Name2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC1CCCCC1)NCCCN1CCCCCC1.I
InChIInChI=1S/C20H39N5O.HI/c1-2-21-20(22-13-10-16-25-14-8-3-4-9-15-25)23-17-19(26)24-18-11-6-5-7-12-18;/h18H,2-17H2,1H3,(H,24,26)(H2,21,22,23);1H
InChIKeyGSVSEOYNHCGWDY-UHFFFAOYSA-N
XLogP2.87
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.48
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide
CID 111325368
2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide;hydroiodide
CID 111325399
2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111324671
3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopentylpropanamide
CID 111324750
N-cyclohexyl-2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide
CID 111904839
N-cyclohexyl-2-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]acetamide;hydroiodide
CID 111626949
N-cyclohexyl-2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetamide;hydroiodide
CID 110940777
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111325404
2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]-N-cyclopropylacetamide;hydroiodide
CID 110992178
N-cyclohexyl-2-[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]acetamide;hydroiodide
CID 111321279
2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide
CID 110965625
1-cyclohexyl-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 110959024

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide?
The IUPAC name of 2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide (CID 111325367) is 2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide?
The canonical SMILES for 2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide is CCN/C(=N\CC(=O)NC1CCCCC1)NCCCN1CCCCCC1.I.
What is the InChIKey of 2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide?
The InChIKey is GSVSEOYNHCGWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5O.HI/c1-2-21-20(22-13-10-16-25-14-8-3-4-9-15-25)23-17-19(26)24-18-11-6-5-7-12-18;/h18H,2-17H2,1H3,(H,24,26)(H2,21,22,23);1H.
What are the key properties of 2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide?
2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide has a molecular weight of 493.48 g/mol, XLogP of 2.87, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide is sourced from PubChem (CID 111325367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).