1-(3,3-diphenylpropyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C22H30IN3O — CID 111137624

IUPAC1-(3,3-diphenylpropyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCC(c1ccccc1)c1ccccc1)NCC1CCCO1.I
InChIInChI=1S/C22H29N3O.HI/c1-23-22(25-17-20-13-8-16-26-20)24-15-14-21(18-9-4-2-5-10-18)19-11-6-3-7-12-19;/h2-7,9-12,20-21H,8,13-17H2,1H3,(H2,23,24,25);1H
InChIKeyPMKIZKYFCDMOFW-UHFFFAOYSA-N
MW479.41 g/mol
LogP4.17
Rot. Bonds7

About 1-(3,3-diphenylpropyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

1-(3,3-diphenylpropyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111137624) has the molecular formula C22H30IN3O and a molecular weight of 479.41 g/mol. Its IUPAC name is 1-(3,3-diphenylpropyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,3-diphenylpropyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111137624
Molecular FormulaC22H30IN3O
Molecular Weight479.41 g/mol
Exact Mass479.14
IUPAC Name1-(3,3-diphenylpropyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCC(c1ccccc1)c1ccccc1)NCC1CCCO1.I
InChIInChI=1S/C22H29N3O.HI/c1-23-22(25-17-20-13-8-16-26-20)24-15-14-21(18-9-4-2-5-10-18)19-11-6-3-7-12-19;/h2-7,9-12,20-21H,8,13-17H2,1H3,(H2,23,24,25);1H
InChIKeyPMKIZKYFCDMOFW-UHFFFAOYSA-N
XLogP4.17
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.41
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111139820
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111010909
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137002
2-methyl-1-[3-(N-methylanilino)propyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111137911
1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139834
2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]guanidine
CID 111560771
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111139567
1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111139835
2-methyl-1-(oxolan-2-ylmethyl)-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111136527
2-methyl-1-[2-(oxolan-2-ylmethoxy)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111545682
2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138850
2-methyl-1-(naphthalen-1-ylmethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138548

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diphenylpropyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3,3-diphenylpropyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111137624) is 1-(3,3-diphenylpropyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3,3-diphenylpropyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3,3-diphenylpropyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCC(c1ccccc1)c1ccccc1)NCC1CCCO1.I.
What is the InChIKey of 1-(3,3-diphenylpropyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is PMKIZKYFCDMOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O.HI/c1-23-22(25-17-20-13-8-16-26-20)24-15-14-21(18-9-4-2-5-10-18)19-11-6-3-7-12-19;/h2-7,9-12,20-21H,8,13-17H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-(3,3-diphenylpropyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-(3,3-diphenylpropyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 479.41 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diphenylpropyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111137624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).