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

C21H36N4O2 — CID 111408363

IUPAC1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCCO1)NCCCN(C)Cc1ccccc1
InChIInChI=1S/C21H36N4O2/c1-22-21(24-13-8-15-26-18-20-11-6-16-27-20)23-12-7-14-25(2)17-19-9-4-3-5-10-19/h3-5,9-10,20H,6-8,11-18H2,1-2H3,(H2,22,23,24)
InChIKeyDALXDFDMKMXMPC-UHFFFAOYSA-N
MW376.55 g/mol
LogP2.26
Rot. Bonds12

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

1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (PubChem CID 111408363) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
PubChem CID111408363
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCCO1)NCCCN(C)Cc1ccccc1
InChIInChI=1S/C21H36N4O2/c1-22-21(24-13-8-15-26-18-20-11-6-16-27-20)23-12-7-14-25(2)17-19-9-4-3-5-10-19/h3-5,9-10,20H,6-8,11-18H2,1-2H3,(H2,22,23,24)
InChIKeyDALXDFDMKMXMPC-UHFFFAOYSA-N
XLogP2.26
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
CID 111139835
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-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647003
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111390350
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
CID 111786771
1-[2-[benzyl(methyl)amino]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111392568
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407462
N,N-dimethyl-4-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111409701
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 75421275
1-[3-[benzyl(methyl)amino]propyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111870458
2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408401
1-[2-[cyclopentyl(methyl)amino]ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111840246

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (CID 111408363) is 1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is C/N=C(\NCCCOCC1CCCO1)NCCCN(C)Cc1ccccc1.
What is the InChIKey of 1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The InChIKey is DALXDFDMKMXMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-22-21(24-13-8-15-26-18-20-11-6-16-27-20)23-12-7-14-25(2)17-19-9-4-3-5-10-19/h3-5,9-10,20H,6-8,11-18H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine has a molecular weight of 376.55 g/mol, XLogP of 2.26, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111408363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).