1-[3-(cyclopropylmethoxy)propyl]-3-[4-(diethylamino)butyl]-2-methylguanidine

C17H36N4O — CID 111391801

IUPAC1-[3-(cyclopropylmethoxy)propyl]-3-[4-(diethylamino)butyl]-2-methylguanidine
SMILESCCN(CC)CCCCN/C(=N\C)NCCCOCC1CC1
InChIInChI=1S/C17H36N4O/c1-4-21(5-2)13-7-6-11-19-17(18-3)20-12-8-14-22-15-16-9-10-16/h16H,4-15H2,1-3H3,(H2,18,19,20)
InChIKeyBFEHJFWUBWLFOL-UHFFFAOYSA-N
MW312.50 g/mol
LogP2.09
Rot. Bonds13

About 1-[3-(cyclopropylmethoxy)propyl]-3-[4-(diethylamino)butyl]-2-methylguanidine

1-[3-(cyclopropylmethoxy)propyl]-3-[4-(diethylamino)butyl]-2-methylguanidine (PubChem CID 111391801) has the molecular formula C17H36N4O and a molecular weight of 312.50 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-[4-(diethylamino)butyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-3-[4-(diethylamino)butyl]-2-methylguanidine
PubChem CID111391801
Molecular FormulaC17H36N4O
Molecular Weight312.50 g/mol
Exact Mass312.29
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-3-[4-(diethylamino)butyl]-2-methylguanidine
SMILESCCN(CC)CCCCN/C(=N\C)NCCCOCC1CC1
InChIInChI=1S/C17H36N4O/c1-4-21(5-2)13-7-6-11-19-17(18-3)20-12-8-14-22-15-16-9-10-16/h16H,4-15H2,1-3H3,(H2,18,19,20)
InChIKeyBFEHJFWUBWLFOL-UHFFFAOYSA-N
XLogP2.09
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 52.09
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-(cyclopropylmethoxy)propyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine
CID 111392715
1-[3-(cyclopropylmethoxy)propyl]-3-[3-(dipropylamino)propyl]-2-methylguanidine;hydroiodide
CID 111391574
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-methylguanidine
CID 84584168
1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111151016
1-[3-(diethylamino)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645218
2-[3-(cyclopropylmethoxy)propyl]-1-[4-(diethylamino)butyl]-3-ethylguanidine;hydroiodide
CID 111392852
1-[2-(cyclopropylmethoxy)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111763261
1-[3-(cyclopropylmethoxy)propyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111391352
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine
CID 111768061
1-[3-(diethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945232
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111786797
1-[3-(cyclopropylmethoxy)propyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111392540

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[4-(diethylamino)butyl]-2-methylguanidine?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[4-(diethylamino)butyl]-2-methylguanidine (CID 111391801) is 1-[3-(cyclopropylmethoxy)propyl]-3-[4-(diethylamino)butyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-[4-(diethylamino)butyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-[4-(diethylamino)butyl]-2-methylguanidine is CCN(CC)CCCCN/C(=N\C)NCCCOCC1CC1.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-[4-(diethylamino)butyl]-2-methylguanidine?
The InChIKey is BFEHJFWUBWLFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4O/c1-4-21(5-2)13-7-6-11-19-17(18-3)20-12-8-14-22-15-16-9-10-16/h16H,4-15H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-[4-(diethylamino)butyl]-2-methylguanidine?
1-[3-(cyclopropylmethoxy)propyl]-3-[4-(diethylamino)butyl]-2-methylguanidine has a molecular weight of 312.50 g/mol, XLogP of 2.09, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-3-[4-(diethylamino)butyl]-2-methylguanidine is sourced from PubChem (CID 111391801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).