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

C19H30IN5O — CID 111586032

IUPAC1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cc(C(C)C)no1)NCC(c1ccccc1)N(C)C.I
InChIInChI=1S/C19H29N5O.HI/c1-14(2)17-11-16(25-23-17)12-21-19(20-3)22-13-18(24(4)5)15-9-7-6-8-10-15;/h6-11,14,18H,12-13H2,1-5H3,(H2,20,21,22);1H
InChIKeyOLCFECMZGYOCDA-UHFFFAOYSA-N
MW471.39 g/mol
LogP3.38
Rot. Bonds7

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

1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111586032) has the molecular formula C19H30IN5O and a molecular weight of 471.39 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111586032
Molecular FormulaC19H30IN5O
Molecular Weight471.39 g/mol
Exact Mass471.15
IUPAC Name1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cc(C(C)C)no1)NCC(c1ccccc1)N(C)C.I
InChIInChI=1S/C19H29N5O.HI/c1-14(2)17-11-16(25-23-17)12-21-19(20-3)22-13-18(24(4)5)15-9-7-6-8-10-15;/h6-11,14,18H,12-13H2,1-5H3,(H2,20,21,22);1H
InChIKeyOLCFECMZGYOCDA-UHFFFAOYSA-N
XLogP3.38
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 53.38
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-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111985995
2-methyl-1-(2-phenylbutyl)-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584114
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585589
2-methyl-1-[2-(N-methylanilino)propyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584771
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111584017
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675210
2-methyl-1-(3-phenoxypropyl)-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585220
N-benzyl-N-methyl-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111585956
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587298
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111985966
N-benzyl-2-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]acetamide
CID 111585919
2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586321

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111586032) is 1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1cc(C(C)C)no1)NCC(c1ccccc1)N(C)C.I.
What is the InChIKey of 1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is OLCFECMZGYOCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O.HI/c1-14(2)17-11-16(25-23-17)12-21-19(20-3)22-13-18(24(4)5)15-9-7-6-8-10-15;/h6-11,14,18H,12-13H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 471.39 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111586032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).