1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine

C19H34N4O — CID 111238775

IUPAC1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NCC(c1ccccc1)N(C)C
InChIInChI=1S/C19H34N4O/c1-5-6-14-24-15-10-13-21-19(20-2)22-16-18(23(3)4)17-11-8-7-9-12-17/h7-9,11-12,18H,5-6,10,13-16H2,1-4H3,(H2,20,21,22)
InChIKeyVWVXGKXZVSYMFH-UHFFFAOYSA-N
MW334.51 g/mol
LogP2.66
Rot. Bonds11

About 1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine

1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine (PubChem CID 111238775) has the molecular formula C19H34N4O and a molecular weight of 334.51 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
PubChem CID111238775
Molecular FormulaC19H34N4O
Molecular Weight334.51 g/mol
Exact Mass334.27
IUPAC Name1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NCC(c1ccccc1)N(C)C
InChIInChI=1S/C19H34N4O/c1-5-6-14-24-15-10-13-21-19(20-2)22-16-18(23(3)4)17-11-8-7-9-12-17/h7-9,11-12,18H,5-6,10,13-16H2,1-4H3,(H2,20,21,22)
InChIKeyVWVXGKXZVSYMFH-UHFFFAOYSA-N
XLogP2.66
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 52.66
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-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 111151724
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111239503
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111239169
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111240309
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111239502
1-(3-butoxypropyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111239504
1-[2-(2-butoxyethoxy)ethyl]-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111693294
1-[2-(dimethylamino)-2-phenylethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941058
1-[2-(diethylamino)-2-phenylethyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111010701
1-[2-(dimethylamino)-2-phenylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111399738
1-(3-butoxypropyl)-3-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111239663
1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627945

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine?
The IUPAC name of 1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine (CID 111238775) is 1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine?
The canonical SMILES for 1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine is CCCCOCCCN/C(=N\C)NCC(c1ccccc1)N(C)C.
What is the InChIKey of 1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine?
The InChIKey is VWVXGKXZVSYMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O/c1-5-6-14-24-15-10-13-21-19(20-2)22-16-18(23(3)4)17-11-8-7-9-12-17/h7-9,11-12,18H,5-6,10,13-16H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine?
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine has a molecular weight of 334.51 g/mol, XLogP of 2.66, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine is sourced from PubChem (CID 111238775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).