1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[[1-(2-methylpropyl)piperidin-4-yl]methoxy]phenyl]urea

C32H42N4O3 — CID 68531763

IUPAC1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[[1-(2-methylpropyl)piperidin-4-yl]methoxy]phenyl]urea
SMILESCC(C)CN1CCC(COc2ccc(NC(=O)Nc3cccnc3Oc3ccccc3C(C)(C)C)cc2)CC1
InChIInChI=1S/C32H42N4O3/c1-23(2)21-36-19-16-24(17-20-36)22-38-26-14-12-25(13-15-26)34-31(37)35-28-10-8-18-33-30(28)39-29-11-7-6-9-27(29)32(3,4)5/h6-15,18,23-24H,16-17,19-22H2,1-5H3,(H2,34,35,37)
InChIKeyKCLJRXLNQBTLIF-UHFFFAOYSA-N
MW530.71 g/mol
LogP7.56
Rot. Bonds9

About 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[[1-(2-methylpropyl)piperidin-4-yl]methoxy]phenyl]urea

1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[[1-(2-methylpropyl)piperidin-4-yl]methoxy]phenyl]urea (PubChem CID 68531763) has the molecular formula C32H42N4O3 and a molecular weight of 530.71 g/mol. Its IUPAC name is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[[1-(2-methylpropyl)piperidin-4-yl]methoxy]phenyl]urea.

Molecular Properties

Compound Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[[1-(2-methylpropyl)piperidin-4-yl]methoxy]phenyl]urea
PubChem CID68531763
Molecular FormulaC32H42N4O3
Molecular Weight530.71 g/mol
Exact Mass530.33
IUPAC Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[[1-(2-methylpropyl)piperidin-4-yl]methoxy]phenyl]urea
SMILESCC(C)CN1CCC(COc2ccc(NC(=O)Nc3cccnc3Oc3ccccc3C(C)(C)C)cc2)CC1
InChIInChI=1S/C32H42N4O3/c1-23(2)21-36-19-16-24(17-20-36)22-38-26-14-12-25(13-15-26)34-31(37)35-28-10-8-18-33-30(28)39-29-11-7-6-9-27(29)32(3,4)5/h6-15,18,23-24H,16-17,19-22H2,1-5H3,(H2,34,35,37)
InChIKeyKCLJRXLNQBTLIF-UHFFFAOYSA-N
XLogP7.56
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 57.56
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-[[1-(2-methylpropyl)piperidin-4-yl]methoxy]phenyl]urea?
The IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[[1-(2-methylpropyl)piperidin-4-yl]methoxy]phenyl]urea (CID 68531763) is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[[1-(2-methylpropyl)piperidin-4-yl]methoxy]phenyl]urea.
What is the SMILES notation for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[[1-(2-methylpropyl)piperidin-4-yl]methoxy]phenyl]urea?
The canonical SMILES for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[[1-(2-methylpropyl)piperidin-4-yl]methoxy]phenyl]urea is CC(C)CN1CCC(COc2ccc(NC(=O)Nc3cccnc3Oc3ccccc3C(C)(C)C)cc2)CC1.
What is the InChIKey of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[[1-(2-methylpropyl)piperidin-4-yl]methoxy]phenyl]urea?
The InChIKey is KCLJRXLNQBTLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O3/c1-23(2)21-36-19-16-24(17-20-36)22-38-26-14-12-25(13-15-26)34-31(37)35-28-10-8-18-33-30(28)39-29-11-7-6-9-27(29)32(3,4)5/h6-15,18,23-24H,16-17,19-22H2,1-5H3,(H2,34,35,37).
What are the key properties of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[[1-(2-methylpropyl)piperidin-4-yl]methoxy]phenyl]urea?
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[[1-(2-methylpropyl)piperidin-4-yl]methoxy]phenyl]urea has a molecular weight of 530.71 g/mol, XLogP of 7.56, 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-[[1-(2-methylpropyl)piperidin-4-yl]methoxy]phenyl]urea is sourced from PubChem (CID 68531763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).