1-(3,4-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine

C23H32N4O — CID 111084519

IUPAC1-(3,4-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine
SMILESCOc1ccc(CN2CCC(C/N=C(\N)Nc3ccc(C)c(C)c3)CC2)cc1
InChIInChI=1S/C23H32N4O/c1-17-4-7-21(14-18(17)2)26-23(24)25-15-19-10-12-27(13-11-19)16-20-5-8-22(28-3)9-6-20/h4-9,14,19H,10-13,15-16H2,1-3H3,(H3,24,25,26)
InChIKeyKQCYKRJDPYVQIT-UHFFFAOYSA-N
MW380.54 g/mol
LogP3.95
Rot. Bonds6

About 1-(3,4-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine

1-(3,4-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine (PubChem CID 111084519) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine
PubChem CID111084519
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC Name1-(3,4-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine
SMILESCOc1ccc(CN2CCC(C/N=C(\N)Nc3ccc(C)c(C)c3)CC2)cc1
InChIInChI=1S/C23H32N4O/c1-17-4-7-21(14-18(17)2)26-23(24)25-15-19-10-12-27(13-11-19)16-20-5-8-22(28-3)9-6-20/h4-9,14,19H,10-13,15-16H2,1-3H3,(H3,24,25,26)
InChIKeyKQCYKRJDPYVQIT-UHFFFAOYSA-N
XLogP3.95
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.95
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-(3,5-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111084512
1-(2,5-dimethoxyphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111084546
1-(3,4-dimethylphenyl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine
CID 111808194
1-cyclohexyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine
CID 111084505
1-(3,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111024356
1-(3,4-dimethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035312
1-(3,4-dimethylphenyl)-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111065327
2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111805773
1-cyclopropyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 110030646
1-(3,4-dimethoxyphenyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111047020
2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111084544
1-(3,4-dimethylphenyl)-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111089684

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine (CID 111084519) is 1-(3,4-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine is COc1ccc(CN2CCC(C/N=C(\N)Nc3ccc(C)c(C)c3)CC2)cc1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine?
The InChIKey is KQCYKRJDPYVQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O/c1-17-4-7-21(14-18(17)2)26-23(24)25-15-19-10-12-27(13-11-19)16-20-5-8-22(28-3)9-6-20/h4-9,14,19H,10-13,15-16H2,1-3H3,(H3,24,25,26).
What are the key properties of 1-(3,4-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine?
1-(3,4-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine has a molecular weight of 380.54 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 111084519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).