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

C23H35IN6OS — CID 111666401

IUPAC2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccnc1N1CCOCC1)NCC1CCCN(C)C1c1cccs1.I
InChIInChI=1S/C23H34N6OS.HI/c1-24-23(26-16-18-7-4-10-28(2)21(18)20-8-5-15-31-20)27-17-19-6-3-9-25-22(19)29-11-13-30-14-12-29;/h3,5-6,8-9,15,18,21H,4,7,10-14,16-17H2,1-2H3,(H2,24,26,27);1H
InChIKeyKLRQVUPIMFFGLN-UHFFFAOYSA-N
MW570.55 g/mol
LogP3.35
Rot. Bonds6

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

2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111666401) has the molecular formula C23H35IN6OS and a molecular weight of 570.55 g/mol. Its IUPAC name is 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111666401
Molecular FormulaC23H35IN6OS
Molecular Weight570.55 g/mol
Exact Mass570.16
IUPAC Name2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccnc1N1CCOCC1)NCC1CCCN(C)C1c1cccs1.I
InChIInChI=1S/C23H34N6OS.HI/c1-24-23(26-16-18-7-4-10-28(2)21(18)20-8-5-15-31-20)27-17-19-6-3-9-25-22(19)29-11-13-30-14-12-29;/h3,5-6,8-9,15,18,21H,4,7,10-14,16-17H2,1-2H3,(H2,24,26,27);1H
InChIKeyKLRQVUPIMFFGLN-UHFFFAOYSA-N
XLogP3.35
TPSA65.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.55
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111666401) is 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1cccnc1N1CCOCC1)NCC1CCCN(C)C1c1cccs1.I.
What is the InChIKey of 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is KLRQVUPIMFFGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6OS.HI/c1-24-23(26-16-18-7-4-10-28(2)21(18)20-8-5-15-31-20)27-17-19-6-3-9-25-22(19)29-11-13-30-14-12-29;/h3,5-6,8-9,15,18,21H,4,7,10-14,16-17H2,1-2H3,(H2,24,26,27);1H.
What are the key properties of 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 570.55 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111666401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).