2-methyl-1-(naphthalen-1-ylmethyl)-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide

C20H28IN3O2 — CID 111978849

IUPAC2-methyl-1-(naphthalen-1-ylmethyl)-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc2ccccc12)NC(C)COC1CCOC1.I
InChIInChI=1S/C20H27N3O2.HI/c1-15(13-25-18-10-11-24-14-18)23-20(21-2)22-12-17-8-5-7-16-6-3-4-9-19(16)17;/h3-9,15,18H,10-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyYNCVZIIIQNBEFJ-UHFFFAOYSA-N
MW469.37 g/mol
LogP3.32
Rot. Bonds6

About 2-methyl-1-(naphthalen-1-ylmethyl)-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide

2-methyl-1-(naphthalen-1-ylmethyl)-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide (PubChem CID 111978849) has the molecular formula C20H28IN3O2 and a molecular weight of 469.37 g/mol. Its IUPAC name is 2-methyl-1-(naphthalen-1-ylmethyl)-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(naphthalen-1-ylmethyl)-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide
PubChem CID111978849
Molecular FormulaC20H28IN3O2
Molecular Weight469.37 g/mol
Exact Mass469.12
IUPAC Name2-methyl-1-(naphthalen-1-ylmethyl)-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc2ccccc12)NC(C)COC1CCOC1.I
InChIInChI=1S/C20H27N3O2.HI/c1-15(13-25-18-10-11-24-14-18)23-20(21-2)22-12-17-8-5-7-16-6-3-4-9-19(16)17;/h3-9,15,18H,10-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyYNCVZIIIQNBEFJ-UHFFFAOYSA-N
XLogP3.32
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(4-bromophenyl)methyl]-2-methyl-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide
CID 111978839
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide
CID 111991066
2-methyl-1-(naphthalen-1-ylmethyl)-3-propan-2-ylguanidine
CID 111125819
2-methyl-1-(naphthalen-1-ylmethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138548
1,2-dimethyl-3-(naphthalen-1-ylmethyl)guanidine
CID 3028482
3-amino-2-methyl-N-[1-(oxolan-3-yloxy)propan-2-yl]-3-phenylpropanamide
CID 119812757
2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111772745
1-[(2-methoxyphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235112
N-[(2R)-1-[(3S)-oxolan-3-yl]oxypropan-2-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
CID 129381643
1-[[2-(ethoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111236865
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(naphthalen-1-ylmethyl)guanidine
CID 111313996
3-amino-N-[1-(oxolan-3-yloxy)propan-2-yl]-3-phenylpropanamide;hydrochloride
CID 119952304

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(naphthalen-1-ylmethyl)-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(naphthalen-1-ylmethyl)-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide (CID 111978849) is 2-methyl-1-(naphthalen-1-ylmethyl)-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(naphthalen-1-ylmethyl)-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(naphthalen-1-ylmethyl)-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide is C/N=C(/NCc1cccc2ccccc12)NC(C)COC1CCOC1.I.
What is the InChIKey of 2-methyl-1-(naphthalen-1-ylmethyl)-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide?
The InChIKey is YNCVZIIIQNBEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2.HI/c1-15(13-25-18-10-11-24-14-18)23-20(21-2)22-12-17-8-5-7-16-6-3-4-9-19(16)17;/h3-9,15,18H,10-14H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-(naphthalen-1-ylmethyl)-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide?
2-methyl-1-(naphthalen-1-ylmethyl)-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide has a molecular weight of 469.37 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(naphthalen-1-ylmethyl)-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide is sourced from PubChem (CID 111978849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).