1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine

C23H34N4O — CID 111641162

IUPAC1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
SMILESC/N=C(\NCCC(C)c1ccc(OC)cc1)NCc1cccc(CN(C)C)c1
InChIInChI=1S/C23H34N4O/c1-18(21-9-11-22(28-5)12-10-21)13-14-25-23(24-2)26-16-19-7-6-8-20(15-19)17-27(3)4/h6-12,15,18H,13-14,16-17H2,1-5H3,(H2,24,25,26)
InChIKeyXMSPGPFPJWOFFL-UHFFFAOYSA-N
MW382.55 g/mol
LogP3.62
Rot. Bonds9

About 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine

1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine (PubChem CID 111641162) has the molecular formula C23H34N4O and a molecular weight of 382.55 g/mol. Its IUPAC name is 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
PubChem CID111641162
Molecular FormulaC23H34N4O
Molecular Weight382.55 g/mol
Exact Mass382.27
IUPAC Name1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
SMILESC/N=C(\NCCC(C)c1ccc(OC)cc1)NCc1cccc(CN(C)C)c1
InChIInChI=1S/C23H34N4O/c1-18(21-9-11-22(28-5)12-10-21)13-14-25-23(24-2)26-16-19-7-6-8-20(15-19)17-27(3)4/h6-12,15,18H,13-14,16-17H2,1-5H3,(H2,24,25,26)
InChIKeyXMSPGPFPJWOFFL-UHFFFAOYSA-N
XLogP3.62
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(methoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111640845
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111182542
1-[(3-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111640545
N-[2-(dimethylamino)ethyl]-3-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111641783
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111641750
1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641514
1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111641513
1-[[4-(dimethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111640574
1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641368
N-ethyl-2-[3-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111641123
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342226
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111641627

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine?
The IUPAC name of 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine (CID 111641162) is 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine.
What is the SMILES notation for 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine?
The canonical SMILES for 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine is C/N=C(\NCCC(C)c1ccc(OC)cc1)NCc1cccc(CN(C)C)c1.
What is the InChIKey of 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine?
The InChIKey is XMSPGPFPJWOFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O/c1-18(21-9-11-22(28-5)12-10-21)13-14-25-23(24-2)26-16-19-7-6-8-20(15-19)17-27(3)4/h6-12,15,18H,13-14,16-17H2,1-5H3,(H2,24,25,26).
What are the key properties of 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine?
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine has a molecular weight of 382.55 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine is sourced from PubChem (CID 111641162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).