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

C22H32N4O — CID 111640574

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
SMILESC/N=C(\NCCC(C)c1ccc(OC)cc1)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C22H32N4O/c1-17(19-8-12-21(27-5)13-9-19)14-15-24-22(23-2)25-16-18-6-10-20(11-7-18)26(3)4/h6-13,17H,14-16H2,1-5H3,(H2,23,24,25)
InChIKeySXYZJJLAAFWRNN-UHFFFAOYSA-N
MW368.53 g/mol
LogP3.62
Rot. Bonds8

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

1-[[4-(dimethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine (PubChem CID 111640574) has the molecular formula C22H32N4O and a molecular weight of 368.53 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
PubChem CID111640574
Molecular FormulaC22H32N4O
Molecular Weight368.53 g/mol
Exact Mass368.26
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
SMILESC/N=C(\NCCC(C)c1ccc(OC)cc1)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C22H32N4O/c1-17(19-8-12-21(27-5)13-9-19)14-15-24-22(23-2)25-16-18-6-10-20(11-7-18)26(3)4/h6-13,17H,14-16H2,1-5H3,(H2,23,24,25)
InChIKeySXYZJJLAAFWRNN-UHFFFAOYSA-N
XLogP3.62
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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-(methoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641368
2-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111641357
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641162
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978210
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111641627
1-[4-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111640581
1-[(3-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111640545
1-[[3-(methoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111640845
1-[2-(dimethylamino)-2-methylpropyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641156
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-[(2,4-dimethoxyphenyl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111640740

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine (CID 111640574) is 1-[[4-(dimethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine is C/N=C(\NCCC(C)c1ccc(OC)cc1)NCc1ccc(N(C)C)cc1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine?
The InChIKey is SXYZJJLAAFWRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O/c1-17(19-8-12-21(27-5)13-9-19)14-15-24-22(23-2)25-16-18-6-10-20(11-7-18)26(3)4/h6-13,17H,14-16H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine?
1-[[4-(dimethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine has a molecular weight of 368.53 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine is sourced from PubChem (CID 111640574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).