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

C21H30N4O2S — CID 109387765

IUPAC1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NC1CCN(c2cc(OC)cc(OC)c2)CC1
InChIInChI=1S/C21H30N4O2S/c1-4-22-21(23-14-16-7-10-28-15-16)24-17-5-8-25(9-6-17)18-11-19(26-2)13-20(12-18)27-3/h7,10-13,15,17H,4-6,8-9,14H2,1-3H3,(H2,22,23,24)
InChIKeyUSLCVNSAVFHFGX-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.49
Rot. Bonds7

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

1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine (PubChem CID 109387765) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
PubChem CID109387765
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NC1CCN(c2cc(OC)cc(OC)c2)CC1
InChIInChI=1S/C21H30N4O2S/c1-4-22-21(23-14-16-7-10-28-15-16)24-17-5-8-25(9-6-17)18-11-19(26-2)13-20(12-18)27-3/h7,10-13,15,17H,4-6,8-9,14H2,1-3H3,(H2,22,23,24)
InChIKeyUSLCVNSAVFHFGX-UHFFFAOYSA-N
XLogP3.49
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.49
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'}

Analyze 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-propylguanidine;hydroiodide
CID 109387148
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 109387120
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 109388113
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111316731
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111985468
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-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 109388112
2-(cyclopropylmethyl)-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 109387284
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 109387902
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-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
CID 109387097

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine (CID 109387765) is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine is CCN/C(=N\Cc1ccsc1)NC1CCN(c2cc(OC)cc(OC)c2)CC1.
What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine?
The InChIKey is USLCVNSAVFHFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-4-22-21(23-14-16-7-10-28-15-16)24-17-5-8-25(9-6-17)18-11-19(26-2)13-20(12-18)27-3/h7,10-13,15,17H,4-6,8-9,14H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine?
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine has a molecular weight of 402.56 g/mol, XLogP of 3.49, 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-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 109387765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).