2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine

C20H35N3O2 — CID 111400411

IUPAC2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCCCOC(C)c1ccccc1
InChIInChI=1S/C20H35N3O2/c1-17(2)16-24-14-8-12-22-20(21-4)23-13-9-15-25-18(3)19-10-6-5-7-11-19/h5-7,10-11,17-18H,8-9,12-16H2,1-4H3,(H2,21,22,23)
InChIKeyHAOBEBNDOSIRSH-UHFFFAOYSA-N
MW349.52 g/mol
LogP3.38
Rot. Bonds12

About 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine

2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine (PubChem CID 111400411) has the molecular formula C20H35N3O2 and a molecular weight of 349.52 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine
PubChem CID111400411
Molecular FormulaC20H35N3O2
Molecular Weight349.52 g/mol
Exact Mass349.27
IUPAC Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCCCOC(C)c1ccccc1
InChIInChI=1S/C20H35N3O2/c1-17(2)16-24-14-8-12-22-20(21-4)23-13-9-15-25-18(3)19-10-6-5-7-11-19/h5-7,10-11,17-18H,8-9,12-16H2,1-4H3,(H2,21,22,23)
InChIKeyHAOBEBNDOSIRSH-UHFFFAOYSA-N
XLogP3.38
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 53.38
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-methoxypropyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 110976301
1-ethyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403196
1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111152101
2-methyl-1-(3-methylbutan-2-yl)-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111002571
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111778918
2-methyl-N-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111403548
1-[3-(diethylamino)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403007
1-(3-anilinopropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400637
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111400396
2,2-dimethyl-N-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]propanamide
CID 111403927
1-[3-(methanesulfonamido)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403869
tert-butyl N-[3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propyl]carbamate
CID 111402669

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine (CID 111400411) is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine is C/N=C(\NCCCOCC(C)C)NCCCOC(C)c1ccccc1.
What is the InChIKey of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine?
The InChIKey is HAOBEBNDOSIRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O2/c1-17(2)16-24-14-8-12-22-20(21-4)23-13-9-15-25-18(3)19-10-6-5-7-11-19/h5-7,10-11,17-18H,8-9,12-16H2,1-4H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine?
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine has a molecular weight of 349.52 g/mol, XLogP of 3.38, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine is sourced from PubChem (CID 111400411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).