1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

C25H42N4O3 — CID 111643318

IUPAC1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NCC1CCN(Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C25H42N4O3/c1-26-25(27-12-3-15-32-20-23-10-16-31-17-11-23)28-18-21-8-13-29(14-9-21)19-22-4-6-24(30-2)7-5-22/h4-7,21,23H,3,8-20H2,1-2H3,(H2,26,27,28)
InChIKeyNEQUBBIPRHQLAP-UHFFFAOYSA-N
MW446.64 g/mol
LogP2.91
Rot. Bonds11

About 1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (PubChem CID 111643318) has the molecular formula C25H42N4O3 and a molecular weight of 446.64 g/mol. Its IUPAC name is 1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
PubChem CID111643318
Molecular FormulaC25H42N4O3
Molecular Weight446.64 g/mol
Exact Mass446.33
IUPAC Name1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NCC1CCN(Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C25H42N4O3/c1-26-25(27-12-3-15-32-20-23-10-16-31-17-11-23)28-18-21-8-13-29(14-9-21)19-22-4-6-24(30-2)7-5-22/h4-7,21,23H,3,8-20H2,1-2H3,(H2,26,27,28)
InChIKeyNEQUBBIPRHQLAP-UHFFFAOYSA-N
XLogP2.91
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644479
1-(4-ethoxybutyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111945438
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644065
1-[2-(4-methoxyphenyl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111171444
1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111641998
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111344965
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644538
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(oxan-4-ylmethyl)urea
CID 138041433
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111645627
1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643743
1-tert-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine
CID 110964869
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111380148

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (CID 111643318) is 1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is C/N=C(\NCCCOCC1CCOCC1)NCC1CCN(Cc2ccc(OC)cc2)CC1.
What is the InChIKey of 1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The InChIKey is NEQUBBIPRHQLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O3/c1-26-25(27-12-3-15-32-20-23-10-16-31-17-11-23)28-18-21-8-13-29(14-9-21)19-22-4-6-24(30-2)7-5-22/h4-7,21,23H,3,8-20H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine has a molecular weight of 446.64 g/mol, XLogP of 2.91, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111643318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).