1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide

C22H40IN5O — CID 111931229

IUPAC1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCc1ccc(N(C)C)cc1)NCC(C(C)C)N1CCOCC1.I
InChIInChI=1S/C22H39N5O.HI/c1-18(2)21(27-13-15-28-16-14-27)17-25-22(23-3)24-12-6-7-19-8-10-20(11-9-19)26(4)5;/h8-11,18,21H,6-7,12-17H2,1-5H3,(H2,23,24,25);1H
InChIKeySXDQXTRFEAGUFE-UHFFFAOYSA-N
MW517.50 g/mol
LogP2.83
Rot. Bonds9

About 1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide

1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide (PubChem CID 111931229) has the molecular formula C22H40IN5O and a molecular weight of 517.50 g/mol. Its IUPAC name is 1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
PubChem CID111931229
Molecular FormulaC22H40IN5O
Molecular Weight517.50 g/mol
Exact Mass517.23
IUPAC Name1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCc1ccc(N(C)C)cc1)NCC(C(C)C)N1CCOCC1.I
InChIInChI=1S/C22H39N5O.HI/c1-18(2)21(27-13-15-28-16-14-27)17-25-22(23-3)24-12-6-7-19-8-10-20(11-9-19)26(4)5;/h8-11,18,21H,6-7,12-17H2,1-5H3,(H2,23,24,25);1H
InChIKeySXDQXTRFEAGUFE-UHFFFAOYSA-N
XLogP2.83
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.50
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931554
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111930943
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-pentylguanidine;hydroiodide
CID 111129208
1-[2-[benzyl(methyl)amino]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931760
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-propylguanidine
CID 111228645
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111930568
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179247
1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931113
1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111131390
1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111131389
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111863280
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111209741

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide (CID 111931229) is 1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide is C/N=C(/NCCCc1ccc(N(C)C)cc1)NCC(C(C)C)N1CCOCC1.I.
What is the InChIKey of 1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
The InChIKey is SXDQXTRFEAGUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O.HI/c1-18(2)21(27-13-15-28-16-14-27)17-25-22(23-3)24-12-6-7-19-8-10-20(11-9-19)26(4)5;/h8-11,18,21H,6-7,12-17H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of 1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide has a molecular weight of 517.50 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111931229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).