1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

C13H29IN4O — CID 111235406

IUPAC1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN1C)NC(C)COC.I
InChIInChI=1S/C13H28N4O.HI/c1-5-14-13(16-11(2)10-18-4)15-9-12-7-6-8-17(12)3;/h11-12H,5-10H2,1-4H3,(H2,14,15,16);1H
InChIKeyNQIVQWHPPBBROY-UHFFFAOYSA-N
MW384.31 g/mol
LogP1.29
Rot. Bonds6

About 1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111235406) has the molecular formula C13H29IN4O and a molecular weight of 384.31 g/mol. Its IUPAC name is 1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
PubChem CID111235406
Molecular FormulaC13H29IN4O
Molecular Weight384.31 g/mol
Exact Mass384.14
IUPAC Name1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN1C)NC(C)COC.I
InChIInChI=1S/C13H28N4O.HI/c1-5-14-13(16-11(2)10-18-4)15-9-12-7-6-8-17(12)3;/h11-12H,5-10H2,1-4H3,(H2,14,15,16);1H
InChIKeyNQIVQWHPPBBROY-UHFFFAOYSA-N
XLogP1.29
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(3-methoxypropyl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 110976863
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111234888
1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949567
2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111773928
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111247458
1-cyclopropyl-3-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
CID 110989004
1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-propan-2-ylguanidine
CID 111789048
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 110941788
1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111234307
1-cyclohexyl-3-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 110959393
1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111236764
1-ethyl-3-(1-methoxypropan-2-yl)-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
CID 111782949

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (CID 111235406) is 1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCCN1C)NC(C)COC.I.
What is the InChIKey of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is NQIVQWHPPBBROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O.HI/c1-5-14-13(16-11(2)10-18-4)15-9-12-7-6-8-17(12)3;/h11-12H,5-10H2,1-4H3,(H2,14,15,16);1H.
What are the key properties of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 384.31 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111235406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).