1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine

C26H33N5O2 — CID 109387115

IUPAC1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccc2cccnc12)NC1CCN(c2cc(OC)cc(OC)c2)CC1
InChIInChI=1S/C26H33N5O2/c1-4-27-26(29-18-20-8-5-7-19-9-6-12-28-25(19)20)30-21-10-13-31(14-11-21)22-15-23(32-2)17-24(16-22)33-3/h5-9,12,15-17,21H,4,10-11,13-14,18H2,1-3H3,(H2,27,29,30)
InChIKeyWFBVYQZTNJQCQI-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.98
Rot. Bonds7

About 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine

1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine (PubChem CID 109387115) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine
PubChem CID109387115
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccc2cccnc12)NC1CCN(c2cc(OC)cc(OC)c2)CC1
InChIInChI=1S/C26H33N5O2/c1-4-27-26(29-18-20-8-5-7-19-9-6-12-28-25(19)20)30-21-10-13-31(14-11-21)22-15-23(32-2)17-24(16-22)33-3/h5-9,12,15-17,21H,4,10-11,13-14,18H2,1-3H3,(H2,27,29,30)
InChIKeyWFBVYQZTNJQCQI-UHFFFAOYSA-N
XLogP3.98
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine
CID 109387524
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 109387900
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-propylguanidine;hydroiodide
CID 109387148
2-butyl-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine
CID 109387461
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109387910
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(2-pyridin-3-ylethyl)guanidine
CID 109387281
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
CID 109387097
2-(cyclopropylmethyl)-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 109387284
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109387266
2-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 109387590
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 109387122
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 109387765

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine?
The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine (CID 109387115) is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine.
What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine?
The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine is CCN/C(=N\Cc1cccc2cccnc12)NC1CCN(c2cc(OC)cc(OC)c2)CC1.
What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine?
The InChIKey is WFBVYQZTNJQCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-4-27-26(29-18-20-8-5-7-19-9-6-12-28-25(19)20)30-21-10-13-31(14-11-21)22-15-23(32-2)17-24(16-22)33-3/h5-9,12,15-17,21H,4,10-11,13-14,18H2,1-3H3,(H2,27,29,30).
What are the key properties of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine?
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine has a molecular weight of 447.58 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine is sourced from PubChem (CID 109387115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).