1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide

C19H27IN4O2 — CID 111391592

IUPAC1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCc1cc(-c2ccccc2)on1.I
InChIInChI=1S/C19H26N4O2.HI/c1-20-19(21-10-5-11-24-14-15-8-9-15)22-13-17-12-18(25-23-17)16-6-3-2-4-7-16;/h2-4,6-7,12,15H,5,8-11,13-14H2,1H3,(H2,20,21,22);1H
InChIKeyRNHKYJXTDUVXOE-UHFFFAOYSA-N
MW470.36 g/mol
LogP3.44
Rot. Bonds9

About 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide

1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111391592) has the molecular formula C19H27IN4O2 and a molecular weight of 470.36 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111391592
Molecular FormulaC19H27IN4O2
Molecular Weight470.36 g/mol
Exact Mass470.12
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCc1cc(-c2ccccc2)on1.I
InChIInChI=1S/C19H26N4O2.HI/c1-20-19(21-10-5-11-24-14-15-8-9-15)22-13-17-12-18(25-23-17)16-6-3-2-4-7-16;/h2-4,6-7,12,15H,5,8-11,13-14H2,1H3,(H2,20,21,22);1H
InChIKeyRNHKYJXTDUVXOE-UHFFFAOYSA-N
XLogP3.44
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.36
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethoxyethyl)-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111896563
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111642322
1-benzyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 110954544
2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-propylguanidine;hydroiodide
CID 111226744
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111277052
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111392800
2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372941
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111392749
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111518954
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642881
1-[(3-bromophenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111391340
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111392198

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide (CID 111391592) is 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CC1)NCc1cc(-c2ccccc2)on1.I.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is RNHKYJXTDUVXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2.HI/c1-20-19(21-10-5-11-24-14-15-8-9-15)22-13-17-12-18(25-23-17)16-6-3-2-4-7-16;/h2-4,6-7,12,15H,5,8-11,13-14H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 470.36 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111391592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).