2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(3-phenylpropyl)guanidine

C17H29N3O — CID 111199726

IUPAC2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(3-phenylpropyl)guanidine
SMILESC/N=C(/NCCCc1ccccc1)NCCOCC(C)C
InChIInChI=1S/C17H29N3O/c1-15(2)14-21-13-12-20-17(18-3)19-11-7-10-16-8-5-4-6-9-16/h4-6,8-9,15H,7,10-14H2,1-3H3,(H2,18,19,20)
InChIKeyHPQAXTLMPHAMEJ-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.46
Rot. Bonds9

About 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(3-phenylpropyl)guanidine

2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(3-phenylpropyl)guanidine (PubChem CID 111199726) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(3-phenylpropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(3-phenylpropyl)guanidine
PubChem CID111199726
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(3-phenylpropyl)guanidine
SMILESC/N=C(/NCCCc1ccccc1)NCCOCC(C)C
InChIInChI=1S/C17H29N3O/c1-15(2)14-21-13-12-20-17(18-3)19-11-7-10-16-8-5-4-6-9-16/h4-6,8-9,15H,7,10-14H2,1-3H3,(H2,18,19,20)
InChIKeyHPQAXTLMPHAMEJ-UHFFFAOYSA-N
XLogP2.46
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111400396
1-(2-ethoxyethyl)-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198953
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111499345
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198733
1-(2-ethoxyethyl)-2-methyl-3-(5-phenylpentyl)guanidine;hydroiodide
CID 111895474
1-(3-anilinopropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400637
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373126
2-methyl-1-(4-phenylmethoxybutyl)-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199539
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111400411
2-methyl-1-[2-(4-methylphenyl)ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111601756
2-methyl-N-[2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]ethyl]propanamide
CID 111199142
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 109408697

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(3-phenylpropyl)guanidine?
The IUPAC name of 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(3-phenylpropyl)guanidine (CID 111199726) is 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(3-phenylpropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(3-phenylpropyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(3-phenylpropyl)guanidine is C/N=C(/NCCCc1ccccc1)NCCOCC(C)C.
What is the InChIKey of 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(3-phenylpropyl)guanidine?
The InChIKey is HPQAXTLMPHAMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-15(2)14-21-13-12-20-17(18-3)19-11-7-10-16-8-5-4-6-9-16/h4-6,8-9,15H,7,10-14H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(3-phenylpropyl)guanidine?
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(3-phenylpropyl)guanidine has a molecular weight of 291.44 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(3-phenylpropyl)guanidine is sourced from PubChem (CID 111199726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).