2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-nonylguanidine

C17H36N4 — CID 111386207

IUPAC2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-nonylguanidine
SMILESCCCCCCCCCN/C(=N\C)NCC1CCN(C)C1
InChIInChI=1S/C17H36N4/c1-4-5-6-7-8-9-10-12-19-17(18-2)20-14-16-11-13-21(3)15-16/h16H,4-15H2,1-3H3,(H2,18,19,20)
InChIKeyROFNKVJVWBACKA-UHFFFAOYSA-N
MW296.50 g/mol
LogP2.85
Rot. Bonds10

About 2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-nonylguanidine

2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-nonylguanidine (PubChem CID 111386207) has the molecular formula C17H36N4 and a molecular weight of 296.50 g/mol. Its IUPAC name is 2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-nonylguanidine.

Molecular Properties

Compound Name2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-nonylguanidine
PubChem CID111386207
Molecular FormulaC17H36N4
Molecular Weight296.50 g/mol
Exact Mass296.29
IUPAC Name2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-nonylguanidine
SMILESCCCCCCCCCN/C(=N\C)NCC1CCN(C)C1
InChIInChI=1S/C17H36N4/c1-4-5-6-7-8-9-10-12-19-17(18-2)20-14-16-11-13-21(3)15-16/h16H,4-15H2,1-3H3,(H2,18,19,20)
InChIKeyROFNKVJVWBACKA-UHFFFAOYSA-N
XLogP2.85
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.50
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-hexyl-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111161818
1-(cyclopropylmethyl)-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111870502
2-methyl-1-(7-methyloctyl)-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111204761
1-hexyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111162003
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111407009
2-methyl-1-pentyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111129391
tert-butyl N-[3-[[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111887503
2-methyl-1-(7-methyloctyl)-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111762920
2-methyl-1-pentyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111130530
1-hexyl-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111160929
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-pentylguanidine;hydroiodide
CID 111130277
1-[(1,1-dioxothiolan-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161046

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-nonylguanidine?
The IUPAC name of 2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-nonylguanidine (CID 111386207) is 2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-nonylguanidine.
What is the SMILES notation for 2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-nonylguanidine?
The canonical SMILES for 2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-nonylguanidine is CCCCCCCCCN/C(=N\C)NCC1CCN(C)C1.
What is the InChIKey of 2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-nonylguanidine?
The InChIKey is ROFNKVJVWBACKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4/c1-4-5-6-7-8-9-10-12-19-17(18-2)20-14-16-11-13-21(3)15-16/h16H,4-15H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-nonylguanidine?
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-nonylguanidine has a molecular weight of 296.50 g/mol, XLogP of 2.85, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-nonylguanidine is sourced from PubChem (CID 111386207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).