1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine

C18H30N4O — CID 111139835

IUPAC1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(/NCCCN(C)Cc1ccccc1)NCC1CCCO1
InChIInChI=1S/C18H30N4O/c1-19-18(21-14-17-10-6-13-23-17)20-11-7-12-22(2)15-16-8-4-3-5-9-16/h3-5,8-9,17H,6-7,10-15H2,1-2H3,(H2,19,20,21)
InChIKeyPNMCJBUCQPPNOU-UHFFFAOYSA-N
MW318.46 g/mol
LogP1.85
Rot. Bonds8

About 1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine

1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111139835) has the molecular formula C18H30N4O and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111139835
Molecular FormulaC18H30N4O
Molecular Weight318.46 g/mol
Exact Mass318.24
IUPAC Name1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(/NCCCN(C)Cc1ccccc1)NCC1CCCO1
InChIInChI=1S/C18H30N4O/c1-19-18(21-14-17-10-6-13-23-17)20-11-7-12-22(2)15-16-8-4-3-5-9-16/h3-5,8-9,17H,6-7,10-15H2,1-2H3,(H2,19,20,21)
InChIKeyPNMCJBUCQPPNOU-UHFFFAOYSA-N
XLogP1.85
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 51.85
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-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139834
1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408363
2-methyl-1-[3-(N-methylanilino)propyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111137911
1-[3-[benzyl(methyl)amino]propyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111870458
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111139567
1-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137790
1-(3,3-diphenylpropyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137624
N-[3-[benzyl(methyl)amino]propyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 43045382
2-[benzyl(methyl)amino]-N-[[(2R)-oxan-2-yl]methyl]acetamide
CID 94216554
2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111139820
1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647003
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111719045

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine (CID 111139835) is 1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine is C/N=C(/NCCCN(C)Cc1ccccc1)NCC1CCCO1.
What is the InChIKey of 1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is PNMCJBUCQPPNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-19-18(21-14-17-10-6-13-23-17)20-11-7-12-22(2)15-16-8-4-3-5-9-16/h3-5,8-9,17H,6-7,10-15H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 318.46 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111139835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).