1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[3-(dimethylamino)-2,2-dimethylpropoxy]phenyl]urea

C29H38N4O3 — CID 68531926

IUPAC1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[3-(dimethylamino)-2,2-dimethylpropoxy]phenyl]urea
SMILESCN(C)CC(C)(C)COc1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)cc1
InChIInChI=1S/C29H38N4O3/c1-28(2,3)23-11-8-9-13-25(23)36-26-24(12-10-18-30-26)32-27(34)31-21-14-16-22(17-15-21)35-20-29(4,5)19-33(6)7/h8-18H,19-20H2,1-7H3,(H2,31,32,34)
InChIKeyGYKASZXCCZSDNO-UHFFFAOYSA-N
MW490.65 g/mol
LogP6.78
Rot. Bonds9

About 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[3-(dimethylamino)-2,2-dimethylpropoxy]phenyl]urea

1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[3-(dimethylamino)-2,2-dimethylpropoxy]phenyl]urea (PubChem CID 68531926) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[3-(dimethylamino)-2,2-dimethylpropoxy]phenyl]urea.

Molecular Properties

Compound Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[3-(dimethylamino)-2,2-dimethylpropoxy]phenyl]urea
PubChem CID68531926
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[3-(dimethylamino)-2,2-dimethylpropoxy]phenyl]urea
SMILESCN(C)CC(C)(C)COc1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)cc1
InChIInChI=1S/C29H38N4O3/c1-28(2,3)23-11-8-9-13-25(23)36-26-24(12-10-18-30-26)32-27(34)31-21-14-16-22(17-15-21)35-20-29(4,5)19-33(6)7/h8-18H,19-20H2,1-7H3,(H2,31,32,34)
InChIKeyGYKASZXCCZSDNO-UHFFFAOYSA-N
XLogP6.78
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[3-(dimethylamino)-2,2-dimethylpropoxy]phenyl]urea?
The IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[3-(dimethylamino)-2,2-dimethylpropoxy]phenyl]urea (CID 68531926) is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[3-(dimethylamino)-2,2-dimethylpropoxy]phenyl]urea.
What is the SMILES notation for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[3-(dimethylamino)-2,2-dimethylpropoxy]phenyl]urea?
The canonical SMILES for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[3-(dimethylamino)-2,2-dimethylpropoxy]phenyl]urea is CN(C)CC(C)(C)COc1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)cc1.
What is the InChIKey of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[3-(dimethylamino)-2,2-dimethylpropoxy]phenyl]urea?
The InChIKey is GYKASZXCCZSDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-28(2,3)23-11-8-9-13-25(23)36-26-24(12-10-18-30-26)32-27(34)31-21-14-16-22(17-15-21)35-20-29(4,5)19-33(6)7/h8-18H,19-20H2,1-7H3,(H2,31,32,34).
What are the key properties of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[3-(dimethylamino)-2,2-dimethylpropoxy]phenyl]urea?
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[3-(dimethylamino)-2,2-dimethylpropoxy]phenyl]urea has a molecular weight of 490.65 g/mol, XLogP of 6.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[3-(dimethylamino)-2,2-dimethylpropoxy]phenyl]urea is sourced from PubChem (CID 68531926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).