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

C17H34IN5O — CID 111325399

IUPAC2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC1CC1)NCCCN1CCCCCC1.I
InChIInChI=1S/C17H33N5O.HI/c1-2-18-17(20-14-16(23)21-15-8-9-15)19-10-7-13-22-11-5-3-4-6-12-22;/h15H,2-14H2,1H3,(H,21,23)(H2,18,19,20);1H
InChIKeyDNZBAIWOHMMSJJ-UHFFFAOYSA-N
MW451.40 g/mol
LogP1.70
Rot. Bonds8

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

2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide;hydroiodide (PubChem CID 111325399) has the molecular formula C17H34IN5O and a molecular weight of 451.40 g/mol. Its IUPAC name is 2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide;hydroiodide
PubChem CID111325399
Molecular FormulaC17H34IN5O
Molecular Weight451.40 g/mol
Exact Mass451.18
IUPAC Name2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC1CC1)NCCCN1CCCCCC1.I
InChIInChI=1S/C17H33N5O.HI/c1-2-18-17(20-14-16(23)21-15-8-9-15)19-10-7-13-22-11-5-3-4-6-12-22;/h15H,2-14H2,1H3,(H,21,23)(H2,18,19,20);1H
InChIKeyDNZBAIWOHMMSJJ-UHFFFAOYSA-N
XLogP1.70
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 51.70
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;hydroiodide
CID 111325367
2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide
CID 111325368
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
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111325404
N-cyclohexyl-2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide
CID 111904839
4-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide
CID 111324658
N-cyclohexyl-2-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]acetamide;hydroiodide
CID 111626949
2-[[[[2-(azepan-1-yl)-3-methylbutyl]amino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide
CID 111937327
2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]-N-cyclopropylacetamide;hydroiodide
CID 110992178
tert-butyl N-[3-[[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111885938
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111929473

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide;hydroiodide?
The IUPAC name of 2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide;hydroiodide (CID 111325399) is 2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide;hydroiodide?
The canonical SMILES for 2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide;hydroiodide is CCN/C(=N\CC(=O)NC1CC1)NCCCN1CCCCCC1.I.
What is the InChIKey of 2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide;hydroiodide?
The InChIKey is DNZBAIWOHMMSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O.HI/c1-2-18-17(20-14-16(23)21-15-8-9-15)19-10-7-13-22-11-5-3-4-6-12-22;/h15H,2-14H2,1H3,(H,21,23)(H2,18,19,20);1H.
What are the key properties of 2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide;hydroiodide?
2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide;hydroiodide has a molecular weight of 451.40 g/mol, XLogP of 1.70, 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-cyclopropylacetamide;hydroiodide is sourced from PubChem (CID 111325399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).