1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine

C23H35N5O2S — CID 109387097

IUPAC1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1csc(C(C)C)n1)NC1CCN(c2cc(OC)cc(OC)c2)CC1
InChIInChI=1S/C23H35N5O2S/c1-6-24-23(25-14-18-15-31-22(26-18)16(2)3)27-17-7-9-28(10-8-17)19-11-20(29-4)13-21(12-19)30-5/h11-13,15-17H,6-10,14H2,1-5H3,(H2,24,25,27)
InChIKeyHWDLZOCJZFGZTN-UHFFFAOYSA-N
MW445.63 g/mol
LogP4.01
Rot. Bonds8

About 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine

1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 109387097) has the molecular formula C23H35N5O2S and a molecular weight of 445.63 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID109387097
Molecular FormulaC23H35N5O2S
Molecular Weight445.63 g/mol
Exact Mass445.25
IUPAC Name1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1csc(C(C)C)n1)NC1CCN(c2cc(OC)cc(OC)c2)CC1
InChIInChI=1S/C23H35N5O2S/c1-6-24-23(25-14-18-15-31-22(26-18)16(2)3)27-17-7-9-28(10-8-17)19-11-20(29-4)13-21(12-19)30-5/h11-13,15-17H,6-10,14H2,1-5H3,(H2,24,25,27)
InChIKeyHWDLZOCJZFGZTN-UHFFFAOYSA-N
XLogP4.01
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 109387765
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109387266
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-(4-methylpentyl)guanidine;hydroiodide
CID 109387308
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine
CID 109387115
2-(cyclopropylmethyl)-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 109387284
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
CID 109387438
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(2-pyridin-3-ylethyl)guanidine
CID 109387281
2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine
CID 109387597
2-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 109387590

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine (CID 109387097) is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1csc(C(C)C)n1)NC1CCN(c2cc(OC)cc(OC)c2)CC1.
What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is HWDLZOCJZFGZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2S/c1-6-24-23(25-14-18-15-31-22(26-18)16(2)3)27-17-7-9-28(10-8-17)19-11-20(29-4)13-21(12-19)30-5/h11-13,15-17H,6-10,14H2,1-5H3,(H2,24,25,27).
What are the key properties of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine?
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 445.63 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 109387097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).