1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

C20H30IN5O — CID 111592266

IUPAC1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1coc(-c2ccc(C)cc2)n1)NCC1CCCN1C.I
InChIInChI=1S/C20H29N5O.HI/c1-4-21-20(23-13-18-6-5-11-25(18)3)22-12-17-14-26-19(24-17)16-9-7-15(2)8-10-16;/h7-10,14,18H,4-6,11-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyKNHDGADCOLLWKB-UHFFFAOYSA-N
MW483.40 g/mol
LogP3.42
Rot. Bonds6

About 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111592266) has the molecular formula C20H30IN5O and a molecular weight of 483.40 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
PubChem CID111592266
Molecular FormulaC20H30IN5O
Molecular Weight483.40 g/mol
Exact Mass483.15
IUPAC Name1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1coc(-c2ccc(C)cc2)n1)NCC1CCCN1C.I
InChIInChI=1S/C20H29N5O.HI/c1-4-21-20(23-13-18-6-5-11-25(18)3)22-12-17-14-26-19(24-17)16-9-7-15(2)8-10-16;/h7-10,14,18H,4-6,11-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyKNHDGADCOLLWKB-UHFFFAOYSA-N
XLogP3.42
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.40
LogP ≤ 53.42
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-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111591296
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111591517
1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111980583
1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111591988
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111591132
1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899427
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-pentylguanidine;hydroiodide
CID 111590136
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-prop-2-ynylguanidine
CID 111591703
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111591533
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111591220
N-cyclopentyl-3-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111591514
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590574

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (CID 111592266) is 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1coc(-c2ccc(C)cc2)n1)NCC1CCCN1C.I.
What is the InChIKey of 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is KNHDGADCOLLWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O.HI/c1-4-21-20(23-13-18-6-5-11-25(18)3)22-12-17-14-26-19(24-17)16-9-7-15(2)8-10-16;/h7-10,14,18H,4-6,11-13H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 483.40 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111592266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).