1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide

C19H29IN4O2 — CID 109431766

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C)c(C)o1)NCC(C)COCc1ccccc1.I
InChIInChI=1S/C19H28N4O2.HI/c1-14(12-24-13-17-8-6-5-7-9-17)10-21-19(20-4)22-11-18-23-15(2)16(3)25-18;/h5-9,14H,10-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyLUHFAXNMZUTCCO-UHFFFAOYSA-N
MW472.37 g/mol
LogP3.43
Rot. Bonds8

About 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide (PubChem CID 109431766) has the molecular formula C19H29IN4O2 and a molecular weight of 472.37 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
PubChem CID109431766
Molecular FormulaC19H29IN4O2
Molecular Weight472.37 g/mol
Exact Mass472.13
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C)c(C)o1)NCC(C)COCc1ccccc1.I
InChIInChI=1S/C19H28N4O2.HI/c1-14(12-24-13-17-8-6-5-7-9-17)10-21-19(20-4)22-11-18-23-15(2)16(3)25-18;/h5-9,14H,10-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyLUHFAXNMZUTCCO-UHFFFAOYSA-N
XLogP3.43
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.37
LogP ≤ 53.43
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

2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178273
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342821
1-(2-anilino-3-methylbutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 109432186
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 109430696
1-(3-methoxypropyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 110973602
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109429720
2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554276
2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522490
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine;hydroiodide
CID 111233712
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111678594
2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-enylguanidine
CID 110980075
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111636685

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide (CID 109431766) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide is C/N=C(\NCc1nc(C)c(C)o1)NCC(C)COCc1ccccc1.I.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide?
The InChIKey is LUHFAXNMZUTCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2.HI/c1-14(12-24-13-17-8-6-5-7-9-17)10-21-19(20-4)22-11-18-23-15(2)16(3)25-18;/h5-9,14H,10-13H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide has a molecular weight of 472.37 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 109431766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).