1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide

C14H31IN4O — CID 111607636

IUPAC1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
SMILESCCN1CCC(CN/C(=N/C)NCC(C)(C)OC)C1.I
InChIInChI=1S/C14H30N4O.HI/c1-6-18-8-7-12(10-18)9-16-13(15-4)17-11-14(2,3)19-5;/h12H,6-11H2,1-5H3,(H2,15,16,17);1H
InChIKeyXFBITHMHNGXDLS-UHFFFAOYSA-N
MW398.33 g/mol
LogP1.54
Rot. Bonds6

About 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide

1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide (PubChem CID 111607636) has the molecular formula C14H31IN4O and a molecular weight of 398.33 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
PubChem CID111607636
Molecular FormulaC14H31IN4O
Molecular Weight398.33 g/mol
Exact Mass398.15
IUPAC Name1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
SMILESCCN1CCC(CN/C(=N/C)NCC(C)(C)OC)C1.I
InChIInChI=1S/C14H30N4O.HI/c1-6-18-8-7-12(10-18)9-16-13(15-4)17-11-14(2,3)19-5;/h12H,6-11H2,1-5H3,(H2,15,16,17);1H
InChIKeyXFBITHMHNGXDLS-UHFFFAOYSA-N
XLogP1.54
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 51.54
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-(2-methoxy-2-methylpropyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111608048
1-(cyclopropylmethyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 111867320
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941569
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111710853
1-cyclopentyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 110991728
tert-butyl N-[3-[[N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111885821
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111605817
1-(cyclopropylmethyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111870501
1-benzyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 110954008
1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387727
1-[(2,4-dimethoxyphenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111878200
1-[(1-ethylpiperidin-3-yl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973911

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide (CID 111607636) is 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide is CCN1CCC(CN/C(=N/C)NCC(C)(C)OC)C1.I.
What is the InChIKey of 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
The InChIKey is XFBITHMHNGXDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O.HI/c1-6-18-8-7-12(10-18)9-16-13(15-4)17-11-14(2,3)19-5;/h12H,6-11H2,1-5H3,(H2,15,16,17);1H.
What are the key properties of 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide has a molecular weight of 398.33 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111607636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).