1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine

C20H36N4O2 — CID 111239169

IUPAC1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NCC(c1ccccc1OC)N(C)C
InChIInChI=1S/C20H36N4O2/c1-6-7-14-26-15-10-13-22-20(21-2)23-16-18(24(3)4)17-11-8-9-12-19(17)25-5/h8-9,11-12,18H,6-7,10,13-16H2,1-5H3,(H2,21,22,23)
InChIKeyKRFOPMNCBGOCML-UHFFFAOYSA-N
MW364.53 g/mol
LogP2.67
Rot. Bonds12

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

1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine (PubChem CID 111239169) has the molecular formula C20H36N4O2 and a molecular weight of 364.53 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine
PubChem CID111239169
Molecular FormulaC20H36N4O2
Molecular Weight364.53 g/mol
Exact Mass364.28
IUPAC Name1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NCC(c1ccccc1OC)N(C)C
InChIInChI=1S/C20H36N4O2/c1-6-7-14-26-15-10-13-22-20(21-2)23-16-18(24(3)4)17-11-8-9-12-19(17)25-5/h8-9,11-12,18H,6-7,10,13-16H2,1-5H3,(H2,21,22,23)
InChIKeyKRFOPMNCBGOCML-UHFFFAOYSA-N
XLogP2.67
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 52.67
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-[2-(2-butoxyethoxy)ethyl]-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111693294
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 111238775
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111399955
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198839
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111240309
1-(3-ethoxypropyl)-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine
CID 111224675
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682641
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111239503
1-butyl-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 111151724
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229202
1-(3-butoxypropyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111239504
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111239502

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine (CID 111239169) is 1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine is CCCCOCCCN/C(=N\C)NCC(c1ccccc1OC)N(C)C.
What is the InChIKey of 1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine?
The InChIKey is KRFOPMNCBGOCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O2/c1-6-7-14-26-15-10-13-22-20(21-2)23-16-18(24(3)4)17-11-8-9-12-19(17)25-5/h8-9,11-12,18H,6-7,10,13-16H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine?
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine has a molecular weight of 364.53 g/mol, XLogP of 2.67, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111239169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).