1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide

C21H38IN5O — CID 111313369

IUPAC1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(Cc1ccccc1)N(C)C)NCC(C)(C)N1CCOCC1.I
InChIInChI=1S/C21H37N5O.HI/c1-21(2,26-11-13-27-14-12-26)17-24-20(22-3)23-16-19(25(4)5)15-18-9-7-6-8-10-18;/h6-10,19H,11-17H2,1-5H3,(H2,22,23,24);1H
InChIKeyRNLVAVYUJMBPOT-UHFFFAOYSA-N
MW503.47 g/mol
LogP2.05
Rot. Bonds8

About 1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide

1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111313369) has the molecular formula C21H38IN5O and a molecular weight of 503.47 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111313369
Molecular FormulaC21H38IN5O
Molecular Weight503.47 g/mol
Exact Mass503.21
IUPAC Name1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(Cc1ccccc1)N(C)C)NCC(C)(C)N1CCOCC1.I
InChIInChI=1S/C21H37N5O.HI/c1-21(2,26-11-13-27-14-12-26)17-24-20(22-3)23-16-19(25(4)5)15-18-9-7-6-8-10-18;/h6-10,19H,11-17H2,1-5H3,(H2,22,23,24);1H
InChIKeyRNLVAVYUJMBPOT-UHFFFAOYSA-N
XLogP2.05
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.47
LogP ≤ 52.05
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-(2,2-dimethyl-3-phenylpropyl)-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111619338
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111964812
2-methyl-1-[3-(N-methylanilino)propyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315553
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315569
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111313625
1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315256
1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111710350
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-phenoxyethyl)guanidine
CID 111005903
1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314648
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111966294
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314748
tert-butyl N-[2-[[N-[2-(dimethylamino)-3-phenylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884968

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111313369) is 1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide is C/N=C(\NCC(Cc1ccccc1)N(C)C)NCC(C)(C)N1CCOCC1.I.
What is the InChIKey of 1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is RNLVAVYUJMBPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O.HI/c1-21(2,26-11-13-27-14-12-26)17-24-20(22-3)23-16-19(25(4)5)15-18-9-7-6-8-10-18;/h6-10,19H,11-17H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 503.47 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111313369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).