2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

C20H36IN5OS — CID 111029089

IUPAC2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCN1CCOCC1)NCC(c1cccs1)N1CCC(C)CC1.I
InChIInChI=1S/C20H35N5OS.HI/c1-17-5-8-25(9-6-17)18(19-4-3-15-27-19)16-23-20(21-2)22-7-10-24-11-13-26-14-12-24;/h3-4,15,17-18H,5-14,16H2,1-2H3,(H2,21,22,23);1H
InChIKeyXHFZRAXBRMQFQL-UHFFFAOYSA-N
MW521.51 g/mol
LogP2.64
Rot. Bonds7

About 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (PubChem CID 111029089) has the molecular formula C20H36IN5OS and a molecular weight of 521.51 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
PubChem CID111029089
Molecular FormulaC20H36IN5OS
Molecular Weight521.51 g/mol
Exact Mass521.17
IUPAC Name2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCN1CCOCC1)NCC(c1cccs1)N1CCC(C)CC1.I
InChIInChI=1S/C20H35N5OS.HI/c1-17-5-8-25(9-6-17)18(19-4-3-15-27-19)16-23-20(21-2)22-7-10-24-11-13-26-14-12-24;/h3-4,15,17-18H,5-14,16H2,1-2H3,(H2,21,22,23);1H
InChIKeyXHFZRAXBRMQFQL-UHFFFAOYSA-N
XLogP2.64
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.51
LogP ≤ 52.64
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284148
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111323211
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284790
2-methyl-1-(4-methylcyclohexyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111256314
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111515888
1-(cyclopropylmethyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111323223
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257937
1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 110975506
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111283703
2-methyl-N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]ethyl]propanamide
CID 111323370
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111028228
N,N-dimethyl-3-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]propanamide
CID 111323396

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (CID 111029089) is 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is C/N=C(\NCCN1CCOCC1)NCC(c1cccs1)N1CCC(C)CC1.I.
What is the InChIKey of 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The InChIKey is XHFZRAXBRMQFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5OS.HI/c1-17-5-8-25(9-6-17)18(19-4-3-15-27-19)16-23-20(21-2)22-7-10-24-11-13-26-14-12-24;/h3-4,15,17-18H,5-14,16H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide has a molecular weight of 521.51 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111029089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).