1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-(methoxymethyl)cyclopropyl]phenyl]urea

C27H31N3O3 — CID 68533683

IUPAC1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-(methoxymethyl)cyclopropyl]phenyl]urea
SMILESCOCC1(c2ccc(NC(=O)Nc3cccnc3Oc3ccccc3C(C)(C)C)cc2)CC1
InChIInChI=1S/C27H31N3O3/c1-26(2,3)21-8-5-6-10-23(21)33-24-22(9-7-17-28-24)30-25(31)29-20-13-11-19(12-14-20)27(15-16-27)18-32-4/h5-14,17H,15-16,18H2,1-4H3,(H2,29,30,31)
InChIKeyGNPONBNGLYCGLN-UHFFFAOYSA-N
MW445.56 g/mol
LogP6.49
Rot. Bonds7

About 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-(methoxymethyl)cyclopropyl]phenyl]urea

1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-(methoxymethyl)cyclopropyl]phenyl]urea (PubChem CID 68533683) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-(methoxymethyl)cyclopropyl]phenyl]urea.

Molecular Properties

Compound Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-(methoxymethyl)cyclopropyl]phenyl]urea
PubChem CID68533683
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-(methoxymethyl)cyclopropyl]phenyl]urea
SMILESCOCC1(c2ccc(NC(=O)Nc3cccnc3Oc3ccccc3C(C)(C)C)cc2)CC1
InChIInChI=1S/C27H31N3O3/c1-26(2,3)21-8-5-6-10-23(21)33-24-22(9-7-17-28-24)30-25(31)29-20-13-11-19(12-14-20)27(15-16-27)18-32-4/h5-14,17H,15-16,18H2,1-4H3,(H2,29,30,31)
InChIKeyGNPONBNGLYCGLN-UHFFFAOYSA-N
XLogP6.49
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-(methoxymethyl)cyclopropyl]phenyl]urea?
The IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-(methoxymethyl)cyclopropyl]phenyl]urea (CID 68533683) is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-(methoxymethyl)cyclopropyl]phenyl]urea.
What is the SMILES notation for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-(methoxymethyl)cyclopropyl]phenyl]urea?
The canonical SMILES for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-(methoxymethyl)cyclopropyl]phenyl]urea is COCC1(c2ccc(NC(=O)Nc3cccnc3Oc3ccccc3C(C)(C)C)cc2)CC1.
What is the InChIKey of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-(methoxymethyl)cyclopropyl]phenyl]urea?
The InChIKey is GNPONBNGLYCGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-26(2,3)21-8-5-6-10-23(21)33-24-22(9-7-17-28-24)30-25(31)29-20-13-11-19(12-14-20)27(15-16-27)18-32-4/h5-14,17H,15-16,18H2,1-4H3,(H2,29,30,31).
What are the key properties of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-(methoxymethyl)cyclopropyl]phenyl]urea?
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-(methoxymethyl)cyclopropyl]phenyl]urea has a molecular weight of 445.56 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-(methoxymethyl)cyclopropyl]phenyl]urea is sourced from PubChem (CID 68533683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).