1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide

C15H27IN4O — CID 136922932

IUPAC1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/CCCN1CCCCCC1=O)NCC.I
InChIInChI=1S/C15H26N4O.HI/c1-3-10-17-15(16-4-2)18-11-8-13-19-12-7-5-6-9-14(19)20;/h1H,4-13H2,2H3,(H2,16,17,18);1H
InChIKeyGRTQSSVPLKPTRU-UHFFFAOYSA-N
MW406.31 g/mol
LogP1.59
Rot. Bonds6

About 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide

1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide (PubChem CID 136922932) has the molecular formula C15H27IN4O and a molecular weight of 406.31 g/mol. Its IUPAC name is 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide
PubChem CID136922932
Molecular FormulaC15H27IN4O
Molecular Weight406.31 g/mol
Exact Mass406.12
IUPAC Name1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/CCCN1CCCCCC1=O)NCC.I
InChIInChI=1S/C15H26N4O.HI/c1-3-10-17-15(16-4-2)18-11-8-13-19-12-7-5-6-9-14(19)20;/h1H,4-13H2,2H3,(H2,16,17,18);1H
InChIKeyGRTQSSVPLKPTRU-UHFFFAOYSA-N
XLogP1.59
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111348313
1-(4-ethoxybutyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111347811
1-(3-ethoxypropyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111225025
1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111601749
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348291
1-(3-cyclopentyloxypropyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348361
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348239
tert-butyl N-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111147545
1-ethyl-3-[4-(2-methylpiperidin-1-yl)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111347645
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111348267
1-ethyl-2-(2-methylpropyl)-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111179205
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348368

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide (CID 136922932) is 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide is C#CCN/C(=N/CCCN1CCCCCC1=O)NCC.I.
What is the InChIKey of 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide?
The InChIKey is GRTQSSVPLKPTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O.HI/c1-3-10-17-15(16-4-2)18-11-8-13-19-12-7-5-6-9-14(19)20;/h1H,4-13H2,2H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide?
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide has a molecular weight of 406.31 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide is sourced from PubChem (CID 136922932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).