1-(4-aminophenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea;chloride;hydrochloride

C18H21Cl2N5O2 — CID 3088176

IUPAC1-(4-aminophenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea;chloride;hydrochloride
SMILESCC(Cc1ccccc1)[n+]1cc(NC(=O)Nc2ccc(N)cc2)on1.Cl.[Cl-]
InChIInChI=1S/C18H19N5O2.2ClH/c1-13(11-14-5-3-2-4-6-14)23-12-17(25-22-23)21-18(24)20-16-9-7-15(19)8-10-16;;/h2-10,12-13,19,22H,11H2,1H3,(H,21,24);2*1H
InChIKeyQMBPYEPKOWZQNS-UHFFFAOYSA-N
MW410.31 g/mol
LogP0.42
Rot. Bonds5

About 1-(4-aminophenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea;chloride;hydrochloride

1-(4-aminophenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea;chloride;hydrochloride (PubChem CID 3088176) has the molecular formula C18H21Cl2N5O2 and a molecular weight of 410.31 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea;chloride;hydrochloride.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea;chloride;hydrochloride
PubChem CID3088176
Molecular FormulaC18H21Cl2N5O2
Molecular Weight410.31 g/mol
Exact Mass409.11
IUPAC Name1-(4-aminophenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea;chloride;hydrochloride
SMILESCC(Cc1ccccc1)[n+]1cc(NC(=O)Nc2ccc(N)cc2)on1.Cl.[Cl-]
InChIInChI=1S/C18H19N5O2.2ClH/c1-13(11-14-5-3-2-4-6-14)23-12-17(25-22-23)21-18(24)20-16-9-7-15(19)8-10-16;;/h2-10,12-13,19,22H,11H2,1H3,(H,21,24);2*1H
InChIKeyQMBPYEPKOWZQNS-UHFFFAOYSA-N
XLogP0.42
TPSA97.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea;chloride;hydrochloride?
The IUPAC name of 1-(4-aminophenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea;chloride;hydrochloride (CID 3088176) is 1-(4-aminophenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea;chloride;hydrochloride.
What is the SMILES notation for 1-(4-aminophenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea;chloride;hydrochloride?
The canonical SMILES for 1-(4-aminophenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea;chloride;hydrochloride is CC(Cc1ccccc1)[n+]1cc(NC(=O)Nc2ccc(N)cc2)on1.Cl.[Cl-].
What is the InChIKey of 1-(4-aminophenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea;chloride;hydrochloride?
The InChIKey is QMBPYEPKOWZQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2.2ClH/c1-13(11-14-5-3-2-4-6-14)23-12-17(25-22-23)21-18(24)20-16-9-7-15(19)8-10-16;;/h2-10,12-13,19,22H,11H2,1H3,(H,21,24);2*1H.
What are the key properties of 1-(4-aminophenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea;chloride;hydrochloride?
1-(4-aminophenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea;chloride;hydrochloride has a molecular weight of 410.31 g/mol, XLogP of 0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea;chloride;hydrochloride is sourced from PubChem (CID 3088176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).