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

C16H27N3O — CID 111622456

IUPAC1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
SMILESC/N=C(\NCCCOC)NCC(C)c1ccc(C)cc1
InChIInChI=1S/C16H27N3O/c1-13-6-8-15(9-7-13)14(2)12-19-16(17-3)18-10-5-11-20-4/h6-9,14H,5,10-12H2,1-4H3,(H2,17,18,19)
InChIKeyZAJYGISGXXRLNS-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.30
Rot. Bonds7

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

1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine (PubChem CID 111622456) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine.

Molecular Properties

Compound Name1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
PubChem CID111622456
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
SMILESC/N=C(\NCCCOC)NCC(C)c1ccc(C)cc1
InChIInChI=1S/C16H27N3O/c1-13-6-8-15(9-7-13)14(2)12-19-16(17-3)18-10-5-11-20-4/h6-9,14H,5,10-12H2,1-4H3,(H2,17,18,19)
InChIKeyZAJYGISGXXRLNS-UHFFFAOYSA-N
XLogP2.30
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.30
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-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
CID 111622366
2-methyl-1-[2-(4-methylphenyl)propyl]-3-propylguanidine
CID 111622010
1-[3-(dimethylamino)propyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
CID 111622460
N-(2-methoxyethyl)-2-[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]acetamide
CID 111622338
1-[4-(diethylamino)butyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
CID 111621918
1-(3-methoxypropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 110975071
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine
CID 111788834
1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 110974758
1-(3-methoxypropyl)-2-methyl-3-(2-methylpropyl)guanidine
CID 110975003
2-methyl-1-[2-(4-methylphenyl)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111622503
1-(2-methoxyethyl)-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine
CID 110940234
1-(3-butoxypropyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111239504

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine?
The IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine (CID 111622456) is 1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine.
What is the SMILES notation for 1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine?
The canonical SMILES for 1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine is C/N=C(\NCCCOC)NCC(C)c1ccc(C)cc1.
What is the InChIKey of 1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine?
The InChIKey is ZAJYGISGXXRLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-13-6-8-15(9-7-13)14(2)12-19-16(17-3)18-10-5-11-20-4/h6-9,14H,5,10-12H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine?
1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine has a molecular weight of 277.41 g/mol, XLogP of 2.30, 7 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-[2-(4-methylphenyl)propyl]guanidine is sourced from PubChem (CID 111622456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).