1-butyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide

C14H29IN4O — CID 111030605

IUPAC1-butyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/CCCN1CCCCCC1=O.I
InChIInChI=1S/C14H28N4O.HI/c1-2-3-9-16-14(15)17-10-7-12-18-11-6-4-5-8-13(18)19;/h2-12H2,1H3,(H3,15,16,17);1H
InChIKeyQLYZDFDZIJPDPT-UHFFFAOYSA-N
MW396.32 g/mol
LogP2.10
Rot. Bonds7

About 1-butyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide

1-butyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111030605) has the molecular formula C14H29IN4O and a molecular weight of 396.32 g/mol. Its IUPAC name is 1-butyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
PubChem CID111030605
Molecular FormulaC14H29IN4O
Molecular Weight396.32 g/mol
Exact Mass396.14
IUPAC Name1-butyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/CCCN1CCCCCC1=O.I
InChIInChI=1S/C14H28N4O.HI/c1-2-3-9-16-14(15)17-10-7-12-18-11-6-4-5-8-13(18)19;/h2-12H2,1H3,(H3,15,16,17);1H
InChIKeyQLYZDFDZIJPDPT-UHFFFAOYSA-N
XLogP2.10
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 52.10
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'}

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Related Compounds

1-butyl-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
CID 111809695
1-butyl-2-(5-pyrrolidin-1-ylpentyl)guanidine
CID 22500452
1-[2-(azepan-1-yl)ethyl]-2-hexylguanidine
CID 111057000
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136922932
1-(4-ethoxybutyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111347811
1-butyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111032905
1-(3-ethoxypropyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111225025
1-ethyl-2-(2-methylpropyl)-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111179205
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348022
3-[[N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111348313
2-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111023091
2-hexyl-1-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059756

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide (CID 111030605) is 1-butyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide is CCCCN/C(N)=N/CCCN1CCCCCC1=O.I.
What is the InChIKey of 1-butyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is QLYZDFDZIJPDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O.HI/c1-2-3-9-16-14(15)17-10-7-12-18-11-6-4-5-8-13(18)19;/h2-12H2,1H3,(H3,15,16,17);1H.
What are the key properties of 1-butyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?
1-butyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 396.32 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111030605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).