1-butyl-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine

C14H30N4 — CID 111149908

IUPAC1-butyl-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine
SMILESCCCCN/C(=N\C)NCC(CC)N1CCCC1
InChIInChI=1S/C14H30N4/c1-4-6-9-16-14(15-3)17-12-13(5-2)18-10-7-8-11-18/h13H,4-12H2,1-3H3,(H2,15,16,17)
InChIKeyNQZPBZPTSVNHOH-UHFFFAOYSA-N
MW254.42 g/mol
LogP1.83
Rot. Bonds7

About 1-butyl-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine

1-butyl-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine (PubChem CID 111149908) has the molecular formula C14H30N4 and a molecular weight of 254.42 g/mol. Its IUPAC name is 1-butyl-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine.

Molecular Properties

Compound Name1-butyl-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine
PubChem CID111149908
Molecular FormulaC14H30N4
Molecular Weight254.42 g/mol
Exact Mass254.25
IUPAC Name1-butyl-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine
SMILESCCCCN/C(=N\C)NCC(CC)N1CCCC1
InChIInChI=1S/C14H30N4/c1-4-6-9-16-14(15-3)17-12-13(5-2)18-10-7-8-11-18/h13H,4-12H2,1-3H3,(H2,15,16,17)
InChIKeyNQZPBZPTSVNHOH-UHFFFAOYSA-N
XLogP1.83
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 51.83
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-(3-butoxypropyl)-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111239973
1-butyl-2-methyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine
CID 111150541
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111387024
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111387023
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111391404
2-methyl-1-(3-phenoxypropyl)-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111417828
1-butyl-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
CID 111778360
1-[(4-fluorophenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111232457
1-butyl-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111151834
1-butyl-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111151833
1-butan-2-yl-2-methyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine
CID 110946050
1-(2-ethoxyethyl)-2-methyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine
CID 111895019

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine?
The IUPAC name of 1-butyl-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine (CID 111149908) is 1-butyl-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine.
What is the SMILES notation for 1-butyl-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine?
The canonical SMILES for 1-butyl-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine is CCCCN/C(=N\C)NCC(CC)N1CCCC1.
What is the InChIKey of 1-butyl-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine?
The InChIKey is NQZPBZPTSVNHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4/c1-4-6-9-16-14(15-3)17-12-13(5-2)18-10-7-8-11-18/h13H,4-12H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-butyl-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine?
1-butyl-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine has a molecular weight of 254.42 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine is sourced from PubChem (CID 111149908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).