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

C16H34IN5O — CID 111324671

IUPAC2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
SMILESCCNC(=O)C/N=C(\NCC)NCCCN1CCCCCC1.I
InChIInChI=1S/C16H33N5O.HI/c1-3-17-15(22)14-20-16(18-4-2)19-10-9-13-21-11-7-5-6-8-12-21;/h3-14H2,1-2H3,(H,17,22)(H2,18,19,20);1H
InChIKeyBWUFOWGIMUIYKY-UHFFFAOYSA-N
MW439.39 g/mol
LogP1.56
Rot. Bonds8

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

2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide (PubChem CID 111324671) has the molecular formula C16H34IN5O and a molecular weight of 439.39 g/mol. Its IUPAC name is 2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
PubChem CID111324671
Molecular FormulaC16H34IN5O
Molecular Weight439.39 g/mol
Exact Mass439.18
IUPAC Name2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
SMILESCCNC(=O)C/N=C(\NCC)NCCCN1CCCCCC1.I
InChIInChI=1S/C16H33N5O.HI/c1-3-17-15(22)14-20-16(18-4-2)19-10-9-13-21-11-7-5-6-8-12-21;/h3-14H2,1-2H3,(H,17,22)(H2,18,19,20);1H
InChIKeyBWUFOWGIMUIYKY-UHFFFAOYSA-N
XLogP1.56
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 51.56
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-cyclopropylacetamide;hydroiodide
CID 111325399
2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide
CID 111325367
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111325404
2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide
CID 111325368
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111929473
2-[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]-N-propylacetamide
CID 110972655
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111324983
2-[3-(azepan-1-yl)propyl]-1-butyl-3-ethylguanidine;hydroiodide
CID 111149811
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111324775
N-tert-butyl-2-[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide
CID 110972314
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111325143
2-[[butylamino(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111151737

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide?
The IUPAC name of 2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide (CID 111324671) is 2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide is CCNC(=O)C/N=C(\NCC)NCCCN1CCCCCC1.I.
What is the InChIKey of 2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide?
The InChIKey is BWUFOWGIMUIYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5O.HI/c1-3-17-15(22)14-20-16(18-4-2)19-10-9-13-21-11-7-5-6-8-12-21;/h3-14H2,1-2H3,(H,17,22)(H2,18,19,20);1H.
What are the key properties of 2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide?
2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide has a molecular weight of 439.39 g/mol, XLogP of 1.56, 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-ethylacetamide;hydroiodide is sourced from PubChem (CID 111324671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).