2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine;hydroiodide

C20H29IN4O — CID 111586550

IUPAC2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1cc(C(C)C)no1)NCC1CCCc2ccccc21.I
InChIInChI=1S/C20H28N4O.HI/c1-14(2)19-11-17(25-24-19)13-23-20(21-3)22-12-16-9-6-8-15-7-4-5-10-18(15)16;/h4-5,7,10-11,14,16H,6,8-9,12-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyKAFMWICOBNYNAA-UHFFFAOYSA-N
MW468.38 g/mol
LogP4.20
Rot. Bonds5

About 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine;hydroiodide

2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine;hydroiodide (PubChem CID 111586550) has the molecular formula C20H29IN4O and a molecular weight of 468.38 g/mol. Its IUPAC name is 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine;hydroiodide
PubChem CID111586550
Molecular FormulaC20H29IN4O
Molecular Weight468.38 g/mol
Exact Mass468.14
IUPAC Name2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1cc(C(C)C)no1)NCC1CCCc2ccccc21.I
InChIInChI=1S/C20H28N4O.HI/c1-14(2)19-11-17(25-24-19)13-23-20(21-3)22-12-16-9-6-8-15-7-4-5-10-18(15)16;/h4-5,7,10-11,14,16H,6,8-9,12-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyKAFMWICOBNYNAA-UHFFFAOYSA-N
XLogP4.20
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.38
LogP ≤ 54.20
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

2-methyl-1-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111125764
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111534265
1-(cyclopropylmethyl)-2-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine
CID 111870531
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine
CID 111706487
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585838
1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585872
1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585873
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine
CID 111375347
2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585830
1-(2,3-dihydro-1H-inden-1-ylmethyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylguanidine;hydroiodide
CID 119140336
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585031
2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111587191

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine;hydroiodide (CID 111586550) is 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1cc(C(C)C)no1)NCC1CCCc2ccccc21.I.
What is the InChIKey of 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine;hydroiodide?
The InChIKey is KAFMWICOBNYNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O.HI/c1-14(2)19-11-17(25-24-19)13-23-20(21-3)22-12-16-9-6-8-15-7-4-5-10-18(15)16;/h4-5,7,10-11,14,16H,6,8-9,12-13H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine;hydroiodide has a molecular weight of 468.38 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111586550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).