1-(3,3-dimethylbutyl)-3-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]urea

C26H37N3O4 — CID 134609565

IUPAC1-(3,3-dimethylbutyl)-3-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]urea
SMILESCc1ccc(NC(=O)NCCC(C)(C)C)cc1-c1cc(OCCO)nc(C2CCOCC2)c1
InChIInChI=1S/C26H37N3O4/c1-18-5-6-21(28-25(31)27-10-9-26(2,3)4)17-22(18)20-15-23(19-7-12-32-13-8-19)29-24(16-20)33-14-11-30/h5-6,15-17,19,30H,7-14H2,1-4H3,(H2,27,28,31)
InChIKeyGOOMLLXVDCHYJL-UHFFFAOYSA-N
MW455.60 g/mol
LogP4.88
Rot. Bonds8

About 1-(3,3-dimethylbutyl)-3-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]urea

1-(3,3-dimethylbutyl)-3-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]urea (PubChem CID 134609565) has the molecular formula C26H37N3O4 and a molecular weight of 455.60 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-3-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]urea.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-3-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]urea
PubChem CID134609565
Molecular FormulaC26H37N3O4
Molecular Weight455.60 g/mol
Exact Mass455.28
IUPAC Name1-(3,3-dimethylbutyl)-3-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]urea
SMILESCc1ccc(NC(=O)NCCC(C)(C)C)cc1-c1cc(OCCO)nc(C2CCOCC2)c1
InChIInChI=1S/C26H37N3O4/c1-18-5-6-21(28-25(31)27-10-9-26(2,3)4)17-22(18)20-15-23(19-7-12-32-13-8-19)29-24(16-20)33-14-11-30/h5-6,15-17,19,30H,7-14H2,1-4H3,(H2,27,28,31)
InChIKeyGOOMLLXVDCHYJL-UHFFFAOYSA-N
XLogP4.88
TPSA92.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-3-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]urea?
The IUPAC name of 1-(3,3-dimethylbutyl)-3-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]urea (CID 134609565) is 1-(3,3-dimethylbutyl)-3-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]urea.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-3-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]urea?
The canonical SMILES for 1-(3,3-dimethylbutyl)-3-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]urea is Cc1ccc(NC(=O)NCCC(C)(C)C)cc1-c1cc(OCCO)nc(C2CCOCC2)c1.
What is the InChIKey of 1-(3,3-dimethylbutyl)-3-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]urea?
The InChIKey is GOOMLLXVDCHYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4/c1-18-5-6-21(28-25(31)27-10-9-26(2,3)4)17-22(18)20-15-23(19-7-12-32-13-8-19)29-24(16-20)33-14-11-30/h5-6,15-17,19,30H,7-14H2,1-4H3,(H2,27,28,31).
What are the key properties of 1-(3,3-dimethylbutyl)-3-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]urea?
1-(3,3-dimethylbutyl)-3-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]urea has a molecular weight of 455.60 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-3-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]urea is sourced from PubChem (CID 134609565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).