2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C22H32IN5O — CID 111839344

IUPAC2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(C)nc1)NCc1ccccc1CN1CCOCC1.I
InChIInChI=1S/C22H31N5O.HI/c1-18-7-8-19(15-25-18)9-10-24-22(23-2)26-16-20-5-3-4-6-21(20)17-27-11-13-28-14-12-27;/h3-8,15H,9-14,16-17H2,1-2H3,(H2,23,24,26);1H
InChIKeyFQUNPAWQAOZMSB-UHFFFAOYSA-N
MW509.44 g/mol
LogP2.75
Rot. Bonds7

About 2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111839344) has the molecular formula C22H32IN5O and a molecular weight of 509.44 g/mol. Its IUPAC name is 2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111839344
Molecular FormulaC22H32IN5O
Molecular Weight509.44 g/mol
Exact Mass509.17
IUPAC Name2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(C)nc1)NCc1ccccc1CN1CCOCC1.I
InChIInChI=1S/C22H31N5O.HI/c1-18-7-8-19(15-25-18)9-10-24-22(23-2)26-16-20-5-3-4-6-21(20)17-27-11-13-28-14-12-27;/h3-8,15H,9-14,16-17H2,1-2H3,(H2,23,24,26);1H
InChIKeyFQUNPAWQAOZMSB-UHFFFAOYSA-N
XLogP2.75
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.44
LogP ≤ 52.75
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-(4-ethylphenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111786284
1-ethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111839318
2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111797154
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111589190
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine
CID 111227021
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-naphthalen-1-ylethyl)guanidine
CID 111374493
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111375355
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111208993
2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374097
2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-(2-phenylethyl)guanidine
CID 111834921
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111230148
2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375015

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111839344) is 2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCc1ccc(C)nc1)NCc1ccccc1CN1CCOCC1.I.
What is the InChIKey of 2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is FQUNPAWQAOZMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O.HI/c1-18-7-8-19(15-25-18)9-10-24-22(23-2)26-16-20-5-3-4-6-21(20)17-27-11-13-28-14-12-27;/h3-8,15H,9-14,16-17H2,1-2H3,(H2,23,24,26);1H.
What are the key properties of 2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 509.44 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111839344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).