1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine

C20H36N4O — CID 111248401

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine
SMILESC/N=C(/NCCCc1cccc(OC)c1)NCCN(C(C)C)C(C)C
InChIInChI=1S/C20H36N4O/c1-16(2)24(17(3)4)14-13-23-20(21-5)22-12-8-10-18-9-7-11-19(15-18)25-6/h7,9,11,15-17H,8,10,12-14H2,1-6H3,(H2,21,22,23)
InChIKeyUNLVFMUCDSLLJR-UHFFFAOYSA-N
MW348.54 g/mol
LogP2.91
Rot. Bonds10

About 1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine

1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine (PubChem CID 111248401) has the molecular formula C20H36N4O and a molecular weight of 348.54 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine
PubChem CID111248401
Molecular FormulaC20H36N4O
Molecular Weight348.54 g/mol
Exact Mass348.29
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine
SMILESC/N=C(/NCCCc1cccc(OC)c1)NCCN(C(C)C)C(C)C
InChIInChI=1S/C20H36N4O/c1-16(2)24(17(3)4)14-13-23-20(21-5)22-12-8-10-18-9-7-11-19(15-18)25-6/h7,9,11,15-17H,8,10,12-14H2,1-6H3,(H2,21,22,23)
InChIKeyUNLVFMUCDSLLJR-UHFFFAOYSA-N
XLogP2.91
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.54
LogP ≤ 52.91
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-(3-methoxyphenyl)propyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002379
1-[3-(3-methoxyphenyl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976023
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136425
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111627456
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110982420
1-(3-ethoxypropyl)-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111224346
1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110979499
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111170680
3-[2-[[N-[3-(3-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669074
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349501
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111250081
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610365

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine (CID 111248401) is 1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine is C/N=C(/NCCCc1cccc(OC)c1)NCCN(C(C)C)C(C)C.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine?
The InChIKey is UNLVFMUCDSLLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O/c1-16(2)24(17(3)4)14-13-23-20(21-5)22-12-8-10-18-9-7-11-19(15-18)25-6/h7,9,11,15-17H,8,10,12-14H2,1-6H3,(H2,21,22,23).
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine?
1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine has a molecular weight of 348.54 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine is sourced from PubChem (CID 111248401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).