2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-(3,4-dimethoxyphenyl)guanidine

C24H34N4O3 — CID 111751974

IUPAC2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-(3,4-dimethoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CCCOC2CCN(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C24H34N4O3/c1-29-22-10-9-20(17-23(22)30-2)27-24(25)26-13-6-16-31-21-11-14-28(15-12-21)18-19-7-4-3-5-8-19/h3-5,7-10,17,21H,6,11-16,18H2,1-2H3,(H3,25,26,27)
InChIKeySIMMGCRJQYKMHI-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.50
Rot. Bonds10

About 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-(3,4-dimethoxyphenyl)guanidine

2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-(3,4-dimethoxyphenyl)guanidine (PubChem CID 111751974) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-(3,4-dimethoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-(3,4-dimethoxyphenyl)guanidine
PubChem CID111751974
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Name2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-(3,4-dimethoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CCCOC2CCN(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C24H34N4O3/c1-29-22-10-9-20(17-23(22)30-2)27-24(25)26-13-6-16-31-21-11-14-28(15-12-21)18-19-7-4-3-5-8-19/h3-5,7-10,17,21H,6,11-16,18H2,1-2H3,(H3,25,26,27)
InChIKeySIMMGCRJQYKMHI-UHFFFAOYSA-N
XLogP3.50
TPSA81.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.50
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

2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111059159
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111751943
2-[3-(1-benzylpiperidin-4-yl)oxypropyl]guanidine
CID 111751948
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111059158
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111066825
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-propylguanidine
CID 111751952
2-(2-cycloheptyloxyethyl)-1-(3,4-dimethoxyphenyl)guanidine
CID 111812561
1-(3,4-dimethoxyphenyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111047020
1-(3,4-dimethoxyphenyl)-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111059687
2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1,1-diethylguanidine
CID 111751982
2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1,3-diethylguanidine
CID 111752012
2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-cyclopropyl-1-methylguanidine
CID 110031013

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-(3,4-dimethoxyphenyl)guanidine?
The IUPAC name of 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-(3,4-dimethoxyphenyl)guanidine (CID 111751974) is 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-(3,4-dimethoxyphenyl)guanidine.
What is the SMILES notation for 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-(3,4-dimethoxyphenyl)guanidine?
The canonical SMILES for 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-(3,4-dimethoxyphenyl)guanidine is COc1ccc(N/C(N)=N/CCCOC2CCN(Cc3ccccc3)CC2)cc1OC.
What is the InChIKey of 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-(3,4-dimethoxyphenyl)guanidine?
The InChIKey is SIMMGCRJQYKMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-29-22-10-9-20(17-23(22)30-2)27-24(25)26-13-6-16-31-21-11-14-28(15-12-21)18-19-7-4-3-5-8-19/h3-5,7-10,17,21H,6,11-16,18H2,1-2H3,(H3,25,26,27).
What are the key properties of 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-(3,4-dimethoxyphenyl)guanidine?
2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-(3,4-dimethoxyphenyl)guanidine has a molecular weight of 426.56 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-(3,4-dimethoxyphenyl)guanidine is sourced from PubChem (CID 111751974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).