1-ethyl-2-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

C16H33IN4O — CID 111137598

IUPAC1-ethyl-2-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCO1)NCCCCN1CCCC1.I
InChIInChI=1S/C16H32N4O.HI/c1-2-17-16(19-14-15-8-7-13-21-15)18-9-3-4-10-20-11-5-6-12-20;/h15H,2-14H2,1H3,(H2,17,18,19);1H
InChIKeySAASSXQKEAKWAA-UHFFFAOYSA-N
MW424.37 g/mol
LogP2.21
Rot. Bonds8

About 1-ethyl-2-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

1-ethyl-2-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (PubChem CID 111137598) has the molecular formula C16H33IN4O and a molecular weight of 424.37 g/mol. Its IUPAC name is 1-ethyl-2-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
PubChem CID111137598
Molecular FormulaC16H33IN4O
Molecular Weight424.37 g/mol
Exact Mass424.17
IUPAC Name1-ethyl-2-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCO1)NCCCCN1CCCC1.I
InChIInChI=1S/C16H32N4O.HI/c1-2-17-16(19-14-15-8-7-13-21-15)18-9-3-4-10-20-11-5-6-12-20;/h15H,2-14H2,1H3,(H2,17,18,19);1H
InChIKeySAASSXQKEAKWAA-UHFFFAOYSA-N
XLogP2.21
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 52.21
H-Bond Donors ≤ 52
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

1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139082
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136514
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111136515
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138650
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111624509
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111324987
methyl 5-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]pentanoate;hydroiodide
CID 111139630
1-ethyl-2-(oxolan-2-ylmethyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111139941
1-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111409361
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137950
1-ethyl-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine
CID 111137863
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111136475

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (CID 111137598) is 1-ethyl-2-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is CCN/C(=N\CC1CCCO1)NCCCCN1CCCC1.I.
What is the InChIKey of 1-ethyl-2-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The InChIKey is SAASSXQKEAKWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O.HI/c1-2-17-16(19-14-15-8-7-13-21-15)18-9-3-4-10-20-11-5-6-12-20;/h15H,2-14H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
1-ethyl-2-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide has a molecular weight of 424.37 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111137598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).