1,1-dimethyl-3-[2-[1-(3-phenyl-1,2-oxazol-5-yl)ethylamino]ethyl]urea

C16H22N4O2 — CID 167777368

IUPAC1,1-dimethyl-3-[2-[1-(3-phenyl-1,2-oxazol-5-yl)ethylamino]ethyl]urea
SMILESCC(NCCNC(=O)N(C)C)c1cc(-c2ccccc2)no1
InChIInChI=1S/C16H22N4O2/c1-12(17-9-10-18-16(21)20(2)3)15-11-14(19-22-15)13-7-5-4-6-8-13/h4-8,11-12,17H,9-10H2,1-3H3,(H,18,21)
InChIKeyPOLCCERUBLJJRN-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.26
Rot. Bonds6

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

1,1-dimethyl-3-[2-[1-(3-phenyl-1,2-oxazol-5-yl)ethylamino]ethyl]urea (PubChem CID 167777368) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 1,1-dimethyl-3-[2-[1-(3-phenyl-1,2-oxazol-5-yl)ethylamino]ethyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[2-[1-(3-phenyl-1,2-oxazol-5-yl)ethylamino]ethyl]urea
PubChem CID167777368
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name1,1-dimethyl-3-[2-[1-(3-phenyl-1,2-oxazol-5-yl)ethylamino]ethyl]urea
SMILESCC(NCCNC(=O)N(C)C)c1cc(-c2ccccc2)no1
InChIInChI=1S/C16H22N4O2/c1-12(17-9-10-18-16(21)20(2)3)15-11-14(19-22-15)13-7-5-4-6-8-13/h4-8,11-12,17H,9-10H2,1-3H3,(H,18,21)
InChIKeyPOLCCERUBLJJRN-UHFFFAOYSA-N
XLogP2.26
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1,1-dimethyl-3-[2-[1-(3-phenyl-1,2-oxazol-5-yl)ethylamino]ethyl]urea?
The IUPAC name of 1,1-dimethyl-3-[2-[1-(3-phenyl-1,2-oxazol-5-yl)ethylamino]ethyl]urea (CID 167777368) is 1,1-dimethyl-3-[2-[1-(3-phenyl-1,2-oxazol-5-yl)ethylamino]ethyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[2-[1-(3-phenyl-1,2-oxazol-5-yl)ethylamino]ethyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[2-[1-(3-phenyl-1,2-oxazol-5-yl)ethylamino]ethyl]urea is CC(NCCNC(=O)N(C)C)c1cc(-c2ccccc2)no1.
What is the InChIKey of 1,1-dimethyl-3-[2-[1-(3-phenyl-1,2-oxazol-5-yl)ethylamino]ethyl]urea?
The InChIKey is POLCCERUBLJJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-12(17-9-10-18-16(21)20(2)3)15-11-14(19-22-15)13-7-5-4-6-8-13/h4-8,11-12,17H,9-10H2,1-3H3,(H,18,21).
What are the key properties of 1,1-dimethyl-3-[2-[1-(3-phenyl-1,2-oxazol-5-yl)ethylamino]ethyl]urea?
1,1-dimethyl-3-[2-[1-(3-phenyl-1,2-oxazol-5-yl)ethylamino]ethyl]urea has a molecular weight of 302.38 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[2-[1-(3-phenyl-1,2-oxazol-5-yl)ethylamino]ethyl]urea is sourced from PubChem (CID 167777368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).