1-(3-methoxypropyl)-3-(4-methylphenyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea

C27H34N4O3 — CID 46027947

IUPAC1-(3-methoxypropyl)-3-(4-methylphenyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea
SMILESCOCCCN(Cc1c(-c2ccccc2)noc1N1CCCCC1)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C27H34N4O3/c1-21-12-14-23(15-13-21)28-27(32)31(18-9-19-33-2)20-24-25(22-10-5-3-6-11-22)29-34-26(24)30-16-7-4-8-17-30/h3,5-6,10-15H,4,7-9,16-20H2,1-2H3,(H,28,32)
InChIKeyPBEDJYZMRHDKGO-UHFFFAOYSA-N
MW462.59 g/mol
LogP5.71
Rot. Bonds9

About 1-(3-methoxypropyl)-3-(4-methylphenyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea

1-(3-methoxypropyl)-3-(4-methylphenyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea (PubChem CID 46027947) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-(4-methylphenyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-(4-methylphenyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea
PubChem CID46027947
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name1-(3-methoxypropyl)-3-(4-methylphenyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea
SMILESCOCCCN(Cc1c(-c2ccccc2)noc1N1CCCCC1)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C27H34N4O3/c1-21-12-14-23(15-13-21)28-27(32)31(18-9-19-33-2)20-24-25(22-10-5-3-6-11-22)29-34-26(24)30-16-7-4-8-17-30/h3,5-6,10-15H,4,7-9,16-20H2,1-2H3,(H,28,32)
InChIKeyPBEDJYZMRHDKGO-UHFFFAOYSA-N
XLogP5.71
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-(4-methylphenyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea?
The IUPAC name of 1-(3-methoxypropyl)-3-(4-methylphenyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea (CID 46027947) is 1-(3-methoxypropyl)-3-(4-methylphenyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-(4-methylphenyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea?
The canonical SMILES for 1-(3-methoxypropyl)-3-(4-methylphenyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea is COCCCN(Cc1c(-c2ccccc2)noc1N1CCCCC1)C(=O)Nc1ccc(C)cc1.
What is the InChIKey of 1-(3-methoxypropyl)-3-(4-methylphenyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea?
The InChIKey is PBEDJYZMRHDKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-21-12-14-23(15-13-21)28-27(32)31(18-9-19-33-2)20-24-25(22-10-5-3-6-11-22)29-34-26(24)30-16-7-4-8-17-30/h3,5-6,10-15H,4,7-9,16-20H2,1-2H3,(H,28,32).
What are the key properties of 1-(3-methoxypropyl)-3-(4-methylphenyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea?
1-(3-methoxypropyl)-3-(4-methylphenyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea has a molecular weight of 462.59 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-(4-methylphenyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea is sourced from PubChem (CID 46027947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).