1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine

C18H37N5 — CID 111387727

IUPAC1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN1CCC(CN/C(=N\C)NCCCN2CCC(C)CC2)C1
InChIInChI=1S/C18H37N5/c1-4-22-13-8-17(15-22)14-21-18(19-3)20-9-5-10-23-11-6-16(2)7-12-23/h16-17H,4-15H2,1-3H3,(H2,19,20,21)
InChIKeyYEGATHOIUKUUEN-UHFFFAOYSA-N
MW323.53 g/mol
LogP1.62
Rot. Bonds7

About 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine

1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111387727) has the molecular formula C18H37N5 and a molecular weight of 323.53 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111387727
Molecular FormulaC18H37N5
Molecular Weight323.53 g/mol
Exact Mass323.30
IUPAC Name1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN1CCC(CN/C(=N\C)NCCCN2CCC(C)CC2)C1
InChIInChI=1S/C18H37N5/c1-4-22-13-8-17(15-22)14-21-18(19-3)20-9-5-10-23-11-6-16(2)7-12-23/h16-17H,4-15H2,1-3H3,(H2,19,20,21)
InChIKeyYEGATHOIUKUUEN-UHFFFAOYSA-N
XLogP1.62
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.53
LogP ≤ 51.62
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'}

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Related Compounds

1-(cyclopropylmethyl)-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111868254
1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111371174
1-(cyclopropylmethyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 111867320
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111262721
tert-butyl N-[3-[[N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111885821
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111262720
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941569
1-hexyl-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111161818
1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198845
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111610448
1-[(1-ethylpiperidin-3-yl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973911
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387258

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine (CID 111387727) is 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine is CCN1CCC(CN/C(=N\C)NCCCN2CCC(C)CC2)C1.
What is the InChIKey of 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is YEGATHOIUKUUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5/c1-4-22-13-8-17(15-22)14-21-18(19-3)20-9-5-10-23-11-6-16(2)7-12-23/h16-17H,4-15H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 323.53 g/mol, XLogP of 1.62, 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-(4-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111387727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).