1-(3,5-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide

C23H33IN4O — CID 111084512

IUPAC1-(3,5-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(CN2CCC(C/N=C(\N)Nc3cc(C)cc(C)c3)CC2)cc1.I
InChIInChI=1S/C23H32N4O.HI/c1-17-12-18(2)14-21(13-17)26-23(24)25-15-19-8-10-27(11-9-19)16-20-4-6-22(28-3)7-5-20;/h4-7,12-14,19H,8-11,15-16H2,1-3H3,(H3,24,25,26);1H
InChIKeyDIBUXOMJQUCJKV-UHFFFAOYSA-N
MW508.45 g/mol
LogP4.57
Rot. Bonds6

About 1-(3,5-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide

1-(3,5-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111084512) has the molecular formula C23H33IN4O and a molecular weight of 508.45 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
PubChem CID111084512
Molecular FormulaC23H33IN4O
Molecular Weight508.45 g/mol
Exact Mass508.17
IUPAC Name1-(3,5-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(CN2CCC(C/N=C(\N)Nc3cc(C)cc(C)c3)CC2)cc1.I
InChIInChI=1S/C23H32N4O.HI/c1-17-12-18(2)14-21(13-17)26-23(24)25-15-19-8-10-27(11-9-19)16-20-4-6-22(28-3)7-5-20;/h4-7,12-14,19H,8-11,15-16H2,1-3H3,(H3,24,25,26);1H
InChIKeyDIBUXOMJQUCJKV-UHFFFAOYSA-N
XLogP4.57
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
LogP ≤ 54.57
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine
CID 111084519
1-(2,5-dimethoxyphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111084546
1-cyclohexyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine
CID 111084505
1-cyclopropyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 110030646
1-(3,5-dimethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035308
1-(3,5-dimethylphenyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111065411
1-(3,5-dimethylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047229
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111599669
2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111084544
2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111805753
1-(3-methoxyphenyl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111086732
tert-butyl 4-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111062993

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide (CID 111084512) is 1-(3,5-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide is COc1ccc(CN2CCC(C/N=C(\N)Nc3cc(C)cc(C)c3)CC2)cc1.I.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is DIBUXOMJQUCJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O.HI/c1-17-12-18(2)14-21(13-17)26-23(24)25-15-19-8-10-27(11-9-19)16-20-4-6-22(28-3)7-5-20;/h4-7,12-14,19H,8-11,15-16H2,1-3H3,(H3,24,25,26);1H.
What are the key properties of 1-(3,5-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?
1-(3,5-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 508.45 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111084512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).