1-(3-ethoxypropyl)-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide

C17H35IN4O — CID 54738850

IUPAC1-(3-ethoxypropyl)-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\CC1CCN(C(C)C)C1)NCCCOCC.I
InChIInChI=1S/C17H34N4O.HI/c1-5-9-18-17(19-10-7-12-22-6-2)20-13-16-8-11-21(14-16)15(3)4;/h5,15-16H,1,6-14H2,2-4H3,(H2,18,19,20);1H
InChIKeyCDQXCXAMIAHGGE-UHFFFAOYSA-N
MW438.40 g/mol
LogP2.48
Rot. Bonds10

About 1-(3-ethoxypropyl)-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide

1-(3-ethoxypropyl)-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 54738850) has the molecular formula C17H35IN4O and a molecular weight of 438.40 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID54738850
Molecular FormulaC17H35IN4O
Molecular Weight438.40 g/mol
Exact Mass438.19
IUPAC Name1-(3-ethoxypropyl)-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\CC1CCN(C(C)C)C1)NCCCOCC.I
InChIInChI=1S/C17H34N4O.HI/c1-5-9-18-17(19-10-7-12-22-6-2)20-13-16-8-11-21(14-16)15(3)4;/h5,15-16H,1,6-14H2,2-4H3,(H2,18,19,20);1H
InChIKeyCDQXCXAMIAHGGE-UHFFFAOYSA-N
XLogP2.48
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 52.48
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

1-(3-Ethoxypropyl)-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine
CID 54738851
1-(3-ethoxypropyl)-2-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]-3-prop-2-enylguanidine
CID 95293371
1-(3-ethoxypropyl)-2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]-3-prop-2-enylguanidine
CID 95293372
3-Ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-prop-2-enylguanidine;hydroiodide
CID 109382139
2-[3-[Di(propan-2-yl)amino]propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382623
2-[2-[Bis(prop-2-enyl)amino]-3-methylbutyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382839
2-[2-[Bis(prop-2-enyl)amino]-3-methylbutyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382840
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-prop-2-enylguanidine;hydroiodide
CID 109382927
3-[2-[Bis(prop-2-enyl)amino]-3-methylbutyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383227
3-[2-[Bis(prop-2-enyl)amino]-3-methylbutyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383228
3-[3-[Di(propan-2-yl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385840
2-[2-[Bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-[3-(oxolan-3-yloxy)propyl]guanidine;hydroiodide
CID 109673778

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide (CID 54738850) is 1-(3-ethoxypropyl)-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\CC1CCN(C(C)C)C1)NCCCOCC.I.
What is the InChIKey of 1-(3-ethoxypropyl)-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is CDQXCXAMIAHGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O.HI/c1-5-9-18-17(19-10-7-12-22-6-2)20-13-16-8-11-21(14-16)15(3)4;/h5,15-16H,1,6-14H2,2-4H3,(H2,18,19,20);1H.
What are the key properties of 1-(3-ethoxypropyl)-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide?
1-(3-ethoxypropyl)-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 438.40 g/mol, XLogP of 2.48, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 54738850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).