2-methyl-1-[3-(N-methylanilino)propyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide

C20H36IN5O — CID 111315553

IUPAC2-methyl-1-[3-(N-methylanilino)propyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCN(C)c1ccccc1)NCC(C)(C)N1CCOCC1.I
InChIInChI=1S/C20H35N5O.HI/c1-20(2,25-13-15-26-16-14-25)17-23-19(21-3)22-11-8-12-24(4)18-9-6-5-7-10-18;/h5-7,9-10H,8,11-17H2,1-4H3,(H2,21,22,23);1H
InChIKeyDMACQYVUSCNQHH-UHFFFAOYSA-N
MW489.45 g/mol
LogP2.41
Rot. Bonds8

About 2-methyl-1-[3-(N-methylanilino)propyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide

2-methyl-1-[3-(N-methylanilino)propyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111315553) has the molecular formula C20H36IN5O and a molecular weight of 489.45 g/mol. Its IUPAC name is 2-methyl-1-[3-(N-methylanilino)propyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(N-methylanilino)propyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111315553
Molecular FormulaC20H36IN5O
Molecular Weight489.45 g/mol
Exact Mass489.20
IUPAC Name2-methyl-1-[3-(N-methylanilino)propyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCN(C)c1ccccc1)NCC(C)(C)N1CCOCC1.I
InChIInChI=1S/C20H35N5O.HI/c1-20(2,25-13-15-26-16-14-25)17-23-19(21-3)22-11-8-12-24(4)18-9-6-5-7-10-18;/h5-7,9-10H,8,11-17H2,1-4H3,(H2,21,22,23);1H
InChIKeyDMACQYVUSCNQHH-UHFFFAOYSA-N
XLogP2.41
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315120
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111964812
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111314364
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-phenoxyethyl)guanidine
CID 111005903
1-hexyl-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111161052
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-naphthalen-1-ylethyl)guanidine;hydroiodide
CID 111314857
1-(2,2-dimethyl-3-phenylpropyl)-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111619338
1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111313369
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111784225
1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315256
1-(5,5-dimethylhexyl)-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315930
1-tert-butyl-2-methyl-3-[3-(N-methylanilino)propyl]guanidine
CID 110965468

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(N-methylanilino)propyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(N-methylanilino)propyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111315553) is 2-methyl-1-[3-(N-methylanilino)propyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(N-methylanilino)propyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(N-methylanilino)propyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide is C/N=C(\NCCCN(C)c1ccccc1)NCC(C)(C)N1CCOCC1.I.
What is the InChIKey of 2-methyl-1-[3-(N-methylanilino)propyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is DMACQYVUSCNQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O.HI/c1-20(2,25-13-15-26-16-14-25)17-23-19(21-3)22-11-8-12-24(4)18-9-6-5-7-10-18;/h5-7,9-10H,8,11-17H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[3-(N-methylanilino)propyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
2-methyl-1-[3-(N-methylanilino)propyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 489.45 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(N-methylanilino)propyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111315553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).