1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea

C19H27N5O2 — CID 2811077

IUPAC1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea
SMILESCc1noc(C)c1NC(=O)NCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H27N5O2/c1-15-18(16(2)26-22-15)21-19(25)20-8-9-23-10-12-24(13-11-23)14-17-6-4-3-5-7-17/h3-7H,8-14H2,1-2H3,(H2,20,21,25)
InChIKeyCXXDFHLBVGTUIQ-UHFFFAOYSA-N
MW357.46 g/mol
LogP2.23
Rot. Bonds6

About 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea

1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea (PubChem CID 2811077) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea.

Molecular Properties

Compound Name1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea
PubChem CID2811077
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea
SMILESCc1noc(C)c1NC(=O)NCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H27N5O2/c1-15-18(16(2)26-22-15)21-19(25)20-8-9-23-10-12-24(13-11-23)14-17-6-4-3-5-7-17/h3-7H,8-14H2,1-2H3,(H2,20,21,25)
InChIKeyCXXDFHLBVGTUIQ-UHFFFAOYSA-N
XLogP2.23
TPSA73.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea?
The IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea (CID 2811077) is 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea.
What is the SMILES notation for 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea?
The canonical SMILES for 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea is Cc1noc(C)c1NC(=O)NCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea?
The InChIKey is CXXDFHLBVGTUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-15-18(16(2)26-22-15)21-19(25)20-8-9-23-10-12-24(13-11-23)14-17-6-4-3-5-7-17/h3-7H,8-14H2,1-2H3,(H2,20,21,25).
What are the key properties of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea?
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea has a molecular weight of 357.46 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea is sourced from PubChem (CID 2811077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).