1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide

C22H33IN4OS — CID 111250268

IUPAC1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCC1CCN(Cc2cccs2)CC1.I
InChIInChI=1S/C22H32N4OS.HI/c1-3-23-22(25-16-19-6-4-7-20(14-19)27-2)24-15-18-9-11-26(12-10-18)17-21-8-5-13-28-21;/h4-8,13-14,18H,3,9-12,15-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyQEPJBEZYKUMMQK-UHFFFAOYSA-N
MW528.50 g/mol
LogP4.34
Rot. Bonds8

About 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide

1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111250268) has the molecular formula C22H33IN4OS and a molecular weight of 528.50 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
PubChem CID111250268
Molecular FormulaC22H33IN4OS
Molecular Weight528.50 g/mol
Exact Mass528.14
IUPAC Name1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCC1CCN(Cc2cccs2)CC1.I
InChIInChI=1S/C22H32N4OS.HI/c1-3-23-22(25-16-19-6-4-7-20(14-19)27-2)24-15-18-9-11-26(12-10-18)17-21-8-5-13-28-21;/h4-8,13-14,18H,3,9-12,15-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyQEPJBEZYKUMMQK-UHFFFAOYSA-N
XLogP4.34
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111250269
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111181534
2-(cyclopropylmethyl)-1-ethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111869881
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111893703
4-[[[ethylamino-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111874855
2-benzyl-1-ethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 110952686
1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258968
1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111258407
1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111829562
N-tert-butyl-2-[[ethylamino-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide
CID 111384281
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111671835
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine
CID 111248979

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide (CID 111250268) is 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1)NCC1CCN(Cc2cccs2)CC1.I.
What is the InChIKey of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is QEPJBEZYKUMMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4OS.HI/c1-3-23-22(25-16-19-6-4-7-20(14-19)27-2)24-15-18-9-11-26(12-10-18)17-21-8-5-13-28-21;/h4-8,13-14,18H,3,9-12,15-17H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 528.50 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111250268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).