1-butyl-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine

C17H27N3O — CID 111576783

IUPAC1-butyl-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCc1ccccc1OCC1CC1
InChIInChI=1S/C17H27N3O/c1-3-4-11-19-17(18-2)20-12-15-7-5-6-8-16(15)21-13-14-9-10-14/h5-8,14H,3-4,9-13H2,1-2H3,(H2,18,19,20)
InChIKeyCDWYBNVNJLWTDT-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.94
Rot. Bonds8

About 1-butyl-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine

1-butyl-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine (PubChem CID 111576783) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-butyl-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-butyl-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine
PubChem CID111576783
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name1-butyl-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCc1ccccc1OCC1CC1
InChIInChI=1S/C17H27N3O/c1-3-4-11-19-17(18-2)20-12-15-7-5-6-8-16(15)21-13-14-9-10-14/h5-8,14H,3-4,9-13H2,1-2H3,(H2,18,19,20)
InChIKeyCDWYBNVNJLWTDT-UHFFFAOYSA-N
XLogP2.94
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.94
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

1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111577185
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111577774
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111577189
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111577749
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111577008
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111986062
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128254
N-cyclopropyl-4-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111576967
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine
CID 111577391
1-(2-cyclopropylethyl)-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111604708
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111577169
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111577393

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-butyl-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine (CID 111576783) is 1-butyl-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-butyl-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-butyl-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine is CCCCN/C(=N\C)NCc1ccccc1OCC1CC1.
What is the InChIKey of 1-butyl-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine?
The InChIKey is CDWYBNVNJLWTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-3-4-11-19-17(18-2)20-12-15-7-5-6-8-16(15)21-13-14-9-10-14/h5-8,14H,3-4,9-13H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-butyl-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine?
1-butyl-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine has a molecular weight of 289.42 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111576783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).