1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide

C22H33IN4O — CID 111198839

IUPAC1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCc1ccccc1)NCC(c1ccccc1OC)N(C)C.I
InChIInChI=1S/C22H32N4O.HI/c1-23-22(24-16-10-13-18-11-6-5-7-12-18)25-17-20(26(2)3)19-14-8-9-15-21(19)27-4;/h5-9,11-12,14-15,20H,10,13,16-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyYXZBHZBNTFWLGU-UHFFFAOYSA-N
MW496.44 g/mol
LogP3.71
Rot. Bonds9

About 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide

1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide (PubChem CID 111198839) has the molecular formula C22H33IN4O and a molecular weight of 496.44 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
PubChem CID111198839
Molecular FormulaC22H33IN4O
Molecular Weight496.44 g/mol
Exact Mass496.17
IUPAC Name1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCc1ccccc1)NCC(c1ccccc1OC)N(C)C.I
InChIInChI=1S/C22H32N4O.HI/c1-23-22(24-16-10-13-18-11-6-5-7-12-18)25-17-20(26(2)3)19-14-8-9-15-21(19)27-4;/h5-9,11-12,14-15,20H,10,13,16-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyYXZBHZBNTFWLGU-UHFFFAOYSA-N
XLogP3.71
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229202
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111239169
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199767
1-[2-(2-butoxyethoxy)ethyl]-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111693294
1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111176583
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682641
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111399955
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198653
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-phenylethyl)thiourea
CID 18275293
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111235167
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
CID 109469412
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111843375

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide (CID 111198839) is 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide is C/N=C(\NCCCc1ccccc1)NCC(c1ccccc1OC)N(C)C.I.
What is the InChIKey of 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide?
The InChIKey is YXZBHZBNTFWLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O.HI/c1-23-22(24-16-10-13-18-11-6-5-7-12-18)25-17-20(26(2)3)19-14-8-9-15-21(19)27-4;/h5-9,11-12,14-15,20H,10,13,16-17H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide?
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide has a molecular weight of 496.44 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111198839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).