2-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine;hydroiodide

C19H28IN5O — CID 119149886

IUPAC2-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cc(C)no1)NC1CCN(C(C)c2ccccc2)C1.I
InChIInChI=1S/C19H27N5O.HI/c1-14-11-18(25-23-14)12-21-19(20-3)22-17-9-10-24(13-17)15(2)16-7-5-4-6-8-16;/h4-8,11,15,17H,9-10,12-13H2,1-3H3,(H2,20,21,22);1H
InChIKeySIOMUUNMPFGGBT-UHFFFAOYSA-N
MW469.37 g/mol
LogP3.10
Rot. Bonds5

About 2-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine;hydroiodide

2-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 119149886) has the molecular formula C19H28IN5O and a molecular weight of 469.37 g/mol. Its IUPAC name is 2-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine;hydroiodide
PubChem CID119149886
Molecular FormulaC19H28IN5O
Molecular Weight469.37 g/mol
Exact Mass469.13
IUPAC Name2-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cc(C)no1)NC1CCN(C(C)c2ccccc2)C1.I
InChIInChI=1S/C19H27N5O.HI/c1-14-11-18(25-23-14)12-21-19(20-3)22-17-9-10-24(13-17)15(2)16-7-5-4-6-8-16;/h4-8,11,15,17H,9-10,12-13H2,1-3H3,(H2,20,21,22);1H
InChIKeySIOMUUNMPFGGBT-UHFFFAOYSA-N
XLogP3.10
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine
CID 119149907
1-cyclopropyl-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 119114659
2-methyl-1-[(1-methylimidazol-2-yl)methyl]-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine
CID 119149893
2-methyl-1-[(1-methylpyrrol-2-yl)methyl]-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine
CID 119155051
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]guanidine
CID 119150732
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide
CID 109405694
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111587154
N-ethyl-3-methyl-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide
CID 94811047
1-butan-2-yl-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine
CID 119115431
2-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317416
2-methyl-N-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]propanamide
CID 94197653
2-methyl-N-[1-(1-phenylethyl)pyrrolidin-3-yl]propanamide
CID 47070507

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 119149886) is 2-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine;hydroiodide is C/N=C(\NCc1cc(C)no1)NC1CCN(C(C)c2ccccc2)C1.I.
What is the InChIKey of 2-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The InChIKey is SIOMUUNMPFGGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O.HI/c1-14-11-18(25-23-14)12-21-19(20-3)22-17-9-10-24(13-17)15(2)16-7-5-4-6-8-16;/h4-8,11,15,17H,9-10,12-13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
2-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 469.37 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 119149886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).