1-(3-methoxyphenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea bromide

C19H21BrN4O3 — CID 127262598

IUPAC1-(3-methoxyphenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea bromide
SMILESCOc1cccc(NC(=O)Nc2c[n+](C(C)Cc3ccccc3)no2)c1.[Br-]
InChIInChI=1S/C19H20N4O3.BrH/c1-14(11-15-7-4-3-5-8-15)23-13-18(26-22-23)21-19(24)20-16-9-6-10-17(12-16)25-2;/h3-10,12-14H,11H2,1-2H3,(H-,20,21,22,24);1H
InChIKeyJDCBOZUKSGRKAQ-UHFFFAOYSA-N
MW433.31 g/mol
LogP0.42
Rot. Bonds6

About 1-(3-methoxyphenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea bromide

1-(3-methoxyphenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea bromide (PubChem CID 127262598) has the molecular formula C19H21BrN4O3 and a molecular weight of 433.31 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea bromide.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea bromide
PubChem CID127262598
Molecular FormulaC19H21BrN4O3
Molecular Weight433.31 g/mol
Exact Mass432.08
IUPAC Name1-(3-methoxyphenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea bromide
SMILESCOc1cccc(NC(=O)Nc2c[n+](C(C)Cc3ccccc3)no2)c1.[Br-]
InChIInChI=1S/C19H20N4O3.BrH/c1-14(11-15-7-4-3-5-8-15)23-13-18(26-22-23)21-19(24)20-16-9-6-10-17(12-16)25-2;/h3-10,12-14H,11H2,1-2H3,(H-,20,21,22,24);1H
InChIKeyJDCBOZUKSGRKAQ-UHFFFAOYSA-N
XLogP0.42
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.31
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(1-amino-3-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 175956921
1-(furan-2-yl)-3-(3-methoxyphenyl)urea
CID 108868447
N-[3-methoxy-5-(trifluoromethyl)phenyl]-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate
CID 175956926
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)urea
CID 872322
N-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]acetamide
CID 6467465
1-(3-methoxyphenyl)-3-(1-phenoxypropan-2-yl)urea
CID 133204314
1-(3-methoxyphenyl)-3-[(1R)-1-phenylpropyl]urea
CID 100746031
1-(3-methoxyphenyl)-3-(2-phenylpropyl)urea
CID 51328278
1-(3-methoxyphenyl)-3-(2-propan-2-ylphenyl)urea
CID 99129467
N-(3-methoxyphenyl)-2-phenoxybutanamide
CID 3831473
1-[1-(3-methoxyphenyl)propan-2-yl]-3-(3-pyridin-4-yloxyphenyl)urea
CID 86943708
3-methoxy-N-[3-(phenylcarbamoylamino)phenyl]benzamide
CID 18153307

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea bromide?
The IUPAC name of 1-(3-methoxyphenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea bromide (CID 127262598) is 1-(3-methoxyphenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea bromide.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea bromide?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea bromide is COc1cccc(NC(=O)Nc2c[n+](C(C)Cc3ccccc3)no2)c1.[Br-].
What is the InChIKey of 1-(3-methoxyphenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea bromide?
The InChIKey is JDCBOZUKSGRKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3.BrH/c1-14(11-15-7-4-3-5-8-15)23-13-18(26-22-23)21-19(24)20-16-9-6-10-17(12-16)25-2;/h3-10,12-14H,11H2,1-2H3,(H-,20,21,22,24);1H.
What are the key properties of 1-(3-methoxyphenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea bromide?
1-(3-methoxyphenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea bromide has a molecular weight of 433.31 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea bromide is sourced from PubChem (CID 127262598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).