1-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-propan-2-ylurea

C22H27N3O2 — CID 57132403

IUPAC1-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC(Cc1ccccc1)C1C=C(Cc2ccccc2)NO1
InChIInChI=1S/C22H27N3O2/c1-16(2)23-22(26)24-20(14-18-11-7-4-8-12-18)21-15-19(25-27-21)13-17-9-5-3-6-10-17/h3-12,15-16,20-21,25H,13-14H2,1-2H3,(H2,23,24,26)
InChIKeyKKITYDULYMRLQA-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.34
Rot. Bonds7

About 1-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-propan-2-ylurea

1-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-propan-2-ylurea (PubChem CID 57132403) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 1-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-propan-2-ylurea
PubChem CID57132403
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name1-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC(Cc1ccccc1)C1C=C(Cc2ccccc2)NO1
InChIInChI=1S/C22H27N3O2/c1-16(2)23-22(26)24-20(14-18-11-7-4-8-12-18)21-15-19(25-27-21)13-17-9-5-3-6-10-17/h3-12,15-16,20-21,25H,13-14H2,1-2H3,(H2,23,24,26)
InChIKeyKKITYDULYMRLQA-UHFFFAOYSA-N
XLogP3.34
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-propan-2-ylurea?
The IUPAC name of 1-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-propan-2-ylurea (CID 57132403) is 1-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-propan-2-ylurea is CC(C)NC(=O)NC(Cc1ccccc1)C1C=C(Cc2ccccc2)NO1.
What is the InChIKey of 1-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-propan-2-ylurea?
The InChIKey is KKITYDULYMRLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-16(2)23-22(26)24-20(14-18-11-7-4-8-12-18)21-15-19(25-27-21)13-17-9-5-3-6-10-17/h3-12,15-16,20-21,25H,13-14H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-propan-2-ylurea?
1-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-propan-2-ylurea has a molecular weight of 365.48 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-propan-2-ylurea is sourced from PubChem (CID 57132403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).