1-(3-methoxypropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine

C14H23N3O — CID 110975071

IUPAC1-(3-methoxypropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine
SMILESC/N=C(\NCCCOC)NCc1ccc(C)cc1
InChIInChI=1S/C14H23N3O/c1-12-5-7-13(8-6-12)11-17-14(15-2)16-9-4-10-18-3/h5-8H,4,9-11H2,1-3H3,(H2,15,16,17)
InChIKeyPQTLCOWZLAQQPX-UHFFFAOYSA-N
MW249.36 g/mol
LogP1.70
Rot. Bonds6

About 1-(3-methoxypropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine

1-(3-methoxypropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine (PubChem CID 110975071) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-methoxypropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine
PubChem CID110975071
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name1-(3-methoxypropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine
SMILESC/N=C(\NCCCOC)NCc1ccc(C)cc1
InChIInChI=1S/C14H23N3O/c1-12-5-7-13(8-6-12)11-17-14(15-2)16-9-4-10-18-3/h5-8H,4,9-11H2,1-3H3,(H2,15,16,17)
InChIKeyPQTLCOWZLAQQPX-UHFFFAOYSA-N
XLogP1.70
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.70
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-(3-methoxypropyl)-2-methyl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 110974471
4-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 110973133
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243483
1-(3-methoxypropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110973640
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111243482
1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 110974758
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide
CID 111182561
methyl 6-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]hexanoate
CID 111245449
1-(2-methoxyethyl)-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine
CID 110940234
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973625
1-(3-methoxypropyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 110973933
1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
CID 111622456

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine?
The IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine (CID 110975071) is 1-(3-methoxypropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-(3-methoxypropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-(3-methoxypropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine is C/N=C(\NCCCOC)NCc1ccc(C)cc1.
What is the InChIKey of 1-(3-methoxypropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine?
The InChIKey is PQTLCOWZLAQQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-12-5-7-13(8-6-12)11-17-14(15-2)16-9-4-10-18-3/h5-8H,4,9-11H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-(3-methoxypropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine?
1-(3-methoxypropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine has a molecular weight of 249.36 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 110975071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).