1-(3-hydroxy-4-methylpentyl)-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea

C16H23N3O4 — CID 111506042

IUPAC1-(3-hydroxy-4-methylpentyl)-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea
SMILESCC(C)C(O)CCNC(=O)NCCn1c(=O)oc2ccccc21
InChIInChI=1S/C16H23N3O4/c1-11(2)13(20)7-8-17-15(21)18-9-10-19-12-5-3-4-6-14(12)23-16(19)22/h3-6,11,13,20H,7-10H2,1-2H3,(H2,17,18,21)
InChIKeyMSVUGDVJICRZOY-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.30
Rot. Bonds7

About 1-(3-hydroxy-4-methylpentyl)-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea

1-(3-hydroxy-4-methylpentyl)-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea (PubChem CID 111506042) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-(3-hydroxy-4-methylpentyl)-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(3-hydroxy-4-methylpentyl)-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea
PubChem CID111506042
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name1-(3-hydroxy-4-methylpentyl)-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea
SMILESCC(C)C(O)CCNC(=O)NCCn1c(=O)oc2ccccc21
InChIInChI=1S/C16H23N3O4/c1-11(2)13(20)7-8-17-15(21)18-9-10-19-12-5-3-4-6-14(12)23-16(19)22/h3-6,11,13,20H,7-10H2,1-2H3,(H2,17,18,21)
InChIKeyMSVUGDVJICRZOY-UHFFFAOYSA-N
XLogP1.30
TPSA96.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-ethyl-2-hydroxypentyl)-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea
CID 111115241
1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea
CID 71990219
1-[(1-hydroxycycloheptyl)methyl]-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea
CID 111426876
N-(4-hydroxypentyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 107299698
2-methyl-3-[methyl-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylcarbamoyl]amino]propanoic acid
CID 122001120
3,5-dimethyl-N-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-1,2-oxazole-4-carboxamide
CID 95802914
N-[2-[di(propan-2-yl)amino]ethyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 46522148
N-[2-(methylamino)propyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 120828743
2-methyl-3-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]propanoic acid
CID 62676565
N-(2-methyl-1-phenylpropyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 51213975
3-[2-(butylamino)ethyl]-1,3-benzoxazol-2-one
CID 60765754
2-(2-oxo-1,3-benzoxazol-3-yl)-N-propan-2-ylacetamide
CID 4051540

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-4-methylpentyl)-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea?
The IUPAC name of 1-(3-hydroxy-4-methylpentyl)-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea (CID 111506042) is 1-(3-hydroxy-4-methylpentyl)-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-(3-hydroxy-4-methylpentyl)-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea?
The canonical SMILES for 1-(3-hydroxy-4-methylpentyl)-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea is CC(C)C(O)CCNC(=O)NCCn1c(=O)oc2ccccc21.
What is the InChIKey of 1-(3-hydroxy-4-methylpentyl)-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea?
The InChIKey is MSVUGDVJICRZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-11(2)13(20)7-8-17-15(21)18-9-10-19-12-5-3-4-6-14(12)23-16(19)22/h3-6,11,13,20H,7-10H2,1-2H3,(H2,17,18,21).
What are the key properties of 1-(3-hydroxy-4-methylpentyl)-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea?
1-(3-hydroxy-4-methylpentyl)-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea has a molecular weight of 321.38 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-4-methylpentyl)-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea is sourced from PubChem (CID 111506042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).