1-[1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]-3-methylurea

C26H26N4O4 — CID 130472676

IUPAC1-[1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]-3-methylurea
SMILESCNC(=O)NC(C)c1ccc2nc(-c3ccc(Oc4cccc(OCC5CC5)c4)nc3)oc2c1
InChIInChI=1S/C26H26N4O4/c1-16(29-26(31)27-2)18-8-10-22-23(12-18)34-25(30-22)19-9-11-24(28-14-19)33-21-5-3-4-20(13-21)32-15-17-6-7-17/h3-5,8-14,16-17H,6-7,15H2,1-2H3,(H2,27,29,31)
InChIKeyVQJXARNGHJKOSW-UHFFFAOYSA-N
MW458.52 g/mol
LogP5.46
Rot. Bonds8

About 1-[1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]-3-methylurea

1-[1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]-3-methylurea (PubChem CID 130472676) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 1-[1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]-3-methylurea.

Molecular Properties

Compound Name1-[1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]-3-methylurea
PubChem CID130472676
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name1-[1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]-3-methylurea
SMILESCNC(=O)NC(C)c1ccc2nc(-c3ccc(Oc4cccc(OCC5CC5)c4)nc3)oc2c1
InChIInChI=1S/C26H26N4O4/c1-16(29-26(31)27-2)18-8-10-22-23(12-18)34-25(30-22)19-9-11-24(28-14-19)33-21-5-3-4-20(13-21)32-15-17-6-7-17/h3-5,8-14,16-17H,6-7,15H2,1-2H3,(H2,27,29,31)
InChIKeyVQJXARNGHJKOSW-UHFFFAOYSA-N
XLogP5.46
TPSA98.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]-3-methylurea?
The IUPAC name of 1-[1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]-3-methylurea (CID 130472676) is 1-[1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]-3-methylurea.
What is the SMILES notation for 1-[1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]-3-methylurea?
The canonical SMILES for 1-[1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]-3-methylurea is CNC(=O)NC(C)c1ccc2nc(-c3ccc(Oc4cccc(OCC5CC5)c4)nc3)oc2c1.
What is the InChIKey of 1-[1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]-3-methylurea?
The InChIKey is VQJXARNGHJKOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-16(29-26(31)27-2)18-8-10-22-23(12-18)34-25(30-22)19-9-11-24(28-14-19)33-21-5-3-4-20(13-21)32-15-17-6-7-17/h3-5,8-14,16-17H,6-7,15H2,1-2H3,(H2,27,29,31).
What are the key properties of 1-[1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]-3-methylurea?
1-[1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]-3-methylurea has a molecular weight of 458.52 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]-3-methylurea is sourced from PubChem (CID 130472676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).