1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

C18H38IN5 — CID 111371174

IUPAC1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN1CCC(CN/C(=N\C)NCCCN2CCCCC2C)C1.I
InChIInChI=1S/C18H37N5.HI/c1-4-22-13-9-17(15-22)14-21-18(19-3)20-10-7-12-23-11-6-5-8-16(23)2;/h16-17H,4-15H2,1-3H3,(H2,19,20,21);1H
InChIKeyCLXLCNDUBKHAMV-UHFFFAOYSA-N
MW451.44 g/mol
LogP2.38
Rot. Bonds7

About 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111371174) has the molecular formula C18H38IN5 and a molecular weight of 451.44 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111371174
Molecular FormulaC18H38IN5
Molecular Weight451.44 g/mol
Exact Mass451.22
IUPAC Name1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN1CCC(CN/C(=N\C)NCCCN2CCCCC2C)C1.I
InChIInChI=1S/C18H37N5.HI/c1-4-22-13-9-17(15-22)14-21-18(19-3)20-10-7-12-23-11-6-5-8-16(23)2;/h16-17H,4-15H2,1-3H3,(H2,19,20,21);1H
InChIKeyCLXLCNDUBKHAMV-UHFFFAOYSA-N
XLogP2.38
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 52.38
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

2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111371203
1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387727
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370522
1-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370557
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559860
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370807
1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111767214
1-(cyclopropylmethyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 111867320
1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111371076
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111032973
1-(3-cyclopentylpropyl)-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111947200
1-(2-tert-butylsulfonylethyl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111573778

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (CID 111371174) is 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is CCN1CCC(CN/C(=N\C)NCCCN2CCCCC2C)C1.I.
What is the InChIKey of 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is CLXLCNDUBKHAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5.HI/c1-4-22-13-9-17(15-22)14-21-18(19-3)20-10-7-12-23-11-6-5-8-16(23)2;/h16-17H,4-15H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 451.44 g/mol, XLogP of 2.38, 7 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]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111371174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).