2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide

C21H38IN5S — CID 111637401

IUPAC2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCCN(C)CC1)NCC1(c2cccs2)CCCCC1.I
InChIInChI=1S/C21H37N5S.HI/c1-22-20(23-11-14-26-13-7-12-25(2)15-16-26)24-18-21(9-4-3-5-10-21)19-8-6-17-27-19;/h6,8,17H,3-5,7,9-16,18H2,1-2H3,(H2,22,23,24);1H
InChIKeyMNFAQZPICZXTOZ-UHFFFAOYSA-N
MW519.54 g/mol
LogP3.37
Rot. Bonds6

About 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide

2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111637401) has the molecular formula C21H38IN5S and a molecular weight of 519.54 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
PubChem CID111637401
Molecular FormulaC21H38IN5S
Molecular Weight519.54 g/mol
Exact Mass519.19
IUPAC Name2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCCN(C)CC1)NCC1(c2cccs2)CCCCC1.I
InChIInChI=1S/C21H37N5S.HI/c1-22-20(23-11-14-26-13-7-12-25(2)15-16-26)24-18-21(9-4-3-5-10-21)19-8-6-17-27-19;/h6,8,17H,3-5,7,9-16,18H2,1-2H3,(H2,22,23,24);1H
InChIKeyMNFAQZPICZXTOZ-UHFFFAOYSA-N
XLogP3.37
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.54
LogP ≤ 53.37
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-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine
CID 111637452
2,2-dimethyl-N-[2-[[N'-methyl-N-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111637073
2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111637307
3-[[N'-methyl-N-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111637297
3-[[N'-methyl-N-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111637439
2-methyl-1-[(4-phenyloxan-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416666
2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-phenylethyl)guanidine
CID 111136045
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111637231
1-(3,3-diphenylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111233587
2-methyl-1-(oxan-4-ylmethyl)-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 119141464
2-methyl-1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 119141458
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111638975

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide (CID 111637401) is 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide is C/N=C(/NCCN1CCCN(C)CC1)NCC1(c2cccs2)CCCCC1.I.
What is the InChIKey of 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is MNFAQZPICZXTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5S.HI/c1-22-20(23-11-14-26-13-7-12-25(2)15-16-26)24-18-21(9-4-3-5-10-21)19-8-6-17-27-19;/h6,8,17H,3-5,7,9-16,18H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide?
2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 519.54 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111637401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).