2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide

C18H37IN4O — CID 110974598

IUPAC2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
SMILESC=CCN(CC=C)C(C/N=C(\NCC)NCCCOC)C(C)C.I
InChIInChI=1S/C18H36N4O.HI/c1-7-12-22(13-8-2)17(16(4)5)15-21-18(19-9-3)20-11-10-14-23-6;/h7-8,16-17H,1-2,9-15H2,3-6H3,(H2,19,20,21);1H
InChIKeyZMHSFRIWPHNPJO-UHFFFAOYSA-N
MW452.43 g/mol
LogP2.89
Rot. Bonds13

About 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide

2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide (PubChem CID 110974598) has the molecular formula C18H37IN4O and a molecular weight of 452.43 g/mol. Its IUPAC name is 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
PubChem CID110974598
Molecular FormulaC18H37IN4O
Molecular Weight452.43 g/mol
Exact Mass452.20
IUPAC Name2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
SMILESC=CCN(CC=C)C(C/N=C(\NCC)NCCCOC)C(C)C.I
InChIInChI=1S/C18H36N4O.HI/c1-7-12-22(13-8-2)17(16(4)5)15-21-18(19-9-3)20-11-10-14-23-6;/h7-8,16-17H,1-2,9-15H2,3-6H3,(H2,19,20,21);1H
InChIKeyZMHSFRIWPHNPJO-UHFFFAOYSA-N
XLogP2.89
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 52.89
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3-methoxypropyl)guanidine
CID 110974599
2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191801
3-[2-[[N'-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669677
1-ethyl-3-(3-methoxypropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 110976593
2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111063796
N-ethyl-2-[[ethylamino-(3-methoxypropylamino)methylidene]amino]acetamide;hydroiodide
CID 110975894
2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111063797
1-ethyl-3-(3-methoxypropyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 110976383
ethyl N-[1-[[ethylamino-(3-methoxypropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 110976196
1-ethyl-3-(3-methoxypropyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 110976653
1-(3-butoxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180120
1-ethyl-2-(2-methoxy-2-phenylethyl)-3-(3-methoxypropyl)guanidine
CID 110973257

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide (CID 110974598) is 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide is C=CCN(CC=C)C(C/N=C(\NCC)NCCCOC)C(C)C.I.
What is the InChIKey of 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide?
The InChIKey is ZMHSFRIWPHNPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O.HI/c1-7-12-22(13-8-2)17(16(4)5)15-21-18(19-9-3)20-11-10-14-23-6;/h7-8,16-17H,1-2,9-15H2,3-6H3,(H2,19,20,21);1H.
What are the key properties of 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide?
2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide has a molecular weight of 452.43 g/mol, XLogP of 2.89, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 110974598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).