1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide

C20H35ClIN5S — CID 111497756

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1(N2CCCCC2)CCN(C)CC1)N(C)Cc1ccc(Cl)s1.I
InChIInChI=1S/C20H34ClN5S.HI/c1-22-19(25(3)15-17-7-8-18(21)27-17)23-16-20(9-13-24(2)14-10-20)26-11-5-4-6-12-26;/h7-8H,4-6,9-16H2,1-3H3,(H,22,23);1H
InChIKeySZQHCZLQRCBSCX-UHFFFAOYSA-N
MW539.96 g/mol
LogP3.98
Rot. Bonds5

About 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide

1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111497756) has the molecular formula C20H35ClIN5S and a molecular weight of 539.96 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID111497756
Molecular FormulaC20H35ClIN5S
Molecular Weight539.96 g/mol
Exact Mass539.13
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1(N2CCCCC2)CCN(C)CC1)N(C)Cc1ccc(Cl)s1.I
InChIInChI=1S/C20H34ClN5S.HI/c1-22-19(25(3)15-17-7-8-18(21)27-17)23-16-20(9-13-24(2)14-10-20)26-11-5-4-6-12-26;/h7-8H,4-6,9-16H2,1-3H3,(H,22,23);1H
InChIKeySZQHCZLQRCBSCX-UHFFFAOYSA-N
XLogP3.98
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.96
LogP ≤ 53.98
H-Bond Donors ≤ 51
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'}

Analyze 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide 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-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-thiomorpholin-4-ylethyl)guanidine
CID 119153470
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111497736
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 109456429
1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111984695
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111497737
1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111294830
N-[2-[[N-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111363291
1-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxy-2-phenylethyl)-1,2-dimethylguanidine
CID 119132914
2-[[N-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111501242
1-[(5-chlorothiophen-2-yl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 109392571
N-[(5-chlorothiophen-2-yl)methyl]-N-methylazepane-1-carboxamide
CID 116654598
N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111492334

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 111497756) is 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCC1(N2CCCCC2)CCN(C)CC1)N(C)Cc1ccc(Cl)s1.I.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is SZQHCZLQRCBSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34ClN5S.HI/c1-22-19(25(3)15-17-7-8-18(21)27-17)23-16-20(9-13-24(2)14-10-20)26-11-5-4-6-12-26;/h7-8H,4-6,9-16H2,1-3H3,(H,22,23);1H.
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?
1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 539.96 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111497756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).