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

C17H36N4O — CID 111239973

IUPAC1-(3-butoxypropyl)-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine
SMILESCCCCOCCCN/C(=N\C)NCC(CC)N1CCCC1
InChIInChI=1S/C17H36N4O/c1-4-6-13-22-14-9-10-19-17(18-3)20-15-16(5-2)21-11-7-8-12-21/h16H,4-15H2,1-3H3,(H2,18,19,20)
InChIKeyBMNJOCAJOLPLHP-UHFFFAOYSA-N
MW312.50 g/mol
LogP2.23
Rot. Bonds11

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

1-(3-butoxypropyl)-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine (PubChem CID 111239973) has the molecular formula C17H36N4O and a molecular weight of 312.50 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine
PubChem CID111239973
Molecular FormulaC17H36N4O
Molecular Weight312.50 g/mol
Exact Mass312.29
IUPAC Name1-(3-butoxypropyl)-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine
SMILESCCCCOCCCN/C(=N\C)NCC(CC)N1CCCC1
InChIInChI=1S/C17H36N4O/c1-4-6-13-22-14-9-10-19-17(18-3)20-15-16(5-2)21-11-7-8-12-21/h16H,4-15H2,1-3H3,(H2,18,19,20)
InChIKeyBMNJOCAJOLPLHP-UHFFFAOYSA-N
XLogP2.23
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 52.23
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-butyl-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111149908
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-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-butan-2-yl-3-(3-butoxypropyl)-2-methylguanidine
CID 110944688
1-(3-butoxypropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111240398
1-(2-ethoxyethyl)-2-methyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine
CID 111895019
1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide
CID 111499418
1-(3-butoxypropyl)-2-methyl-3-prop-2-ynylguanidine
CID 111239541
1-(3-butoxypropyl)-3-(2-ethoxyethyl)-2-methylguanidine
CID 111239303

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine?
The IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine (CID 111239973) is 1-(3-butoxypropyl)-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine?
The canonical SMILES for 1-(3-butoxypropyl)-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine is CCCCOCCCN/C(=N\C)NCC(CC)N1CCCC1.
What is the InChIKey of 1-(3-butoxypropyl)-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine?
The InChIKey is BMNJOCAJOLPLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4O/c1-4-6-13-22-14-9-10-19-17(18-3)20-15-16(5-2)21-11-7-8-12-21/h16H,4-15H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-(3-butoxypropyl)-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine?
1-(3-butoxypropyl)-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine has a molecular weight of 312.50 g/mol, XLogP of 2.23, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine is sourced from PubChem (CID 111239973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).