1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide

C21H30FIN4S — CID 111286348

IUPAC1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CCN(Cc2cccs2)CC1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C21H29FN4S.HI/c1-23-21(25(2)15-18-5-3-6-19(22)13-18)24-14-17-8-10-26(11-9-17)16-20-7-4-12-27-20;/h3-7,12-13,17H,8-11,14-16H2,1-2H3,(H,23,24);1H
InChIKeyDYHIGVLDSYXQHM-UHFFFAOYSA-N
MW516.47 g/mol
LogP4.42
Rot. Bonds6

About 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide

1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111286348) has the molecular formula C21H30FIN4S and a molecular weight of 516.47 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
PubChem CID111286348
Molecular FormulaC21H30FIN4S
Molecular Weight516.47 g/mol
Exact Mass516.12
IUPAC Name1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CCN(Cc2cccs2)CC1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C21H29FN4S.HI/c1-23-21(25(2)15-18-5-3-6-19(22)13-18)24-14-17-8-10-26(11-9-17)16-20-7-4-12-27-20;/h3-7,12-13,17H,8-11,14-16H2,1-2H3,(H,23,24);1H
InChIKeyDYHIGVLDSYXQHM-UHFFFAOYSA-N
XLogP4.42
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111286026
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111285561
1-butyl-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111159195
1-[2-(3-fluorophenyl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea
CID 48964473
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111286363
1-[(3-fluorophenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine
CID 111285041
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide
CID 119157922
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111285241
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111286390
3-[3-(cyclopropylmethoxy)propyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111285372
1-[(4-methoxyphenyl)methyl]-1-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea
CID 48964602
2-methyl-1-propan-2-yl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111125522

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide (CID 111286348) is 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide is C/N=C(/NCC1CCN(Cc2cccs2)CC1)N(C)Cc1cccc(F)c1.I.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is DYHIGVLDSYXQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4S.HI/c1-23-21(25(2)15-18-5-3-6-19(22)13-18)24-14-17-8-10-26(11-9-17)16-20-7-4-12-27-20;/h3-7,12-13,17H,8-11,14-16H2,1-2H3,(H,23,24);1H.
What are the key properties of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 516.47 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111286348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).