1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(4-piperidin-1-ylphenyl)urea

C27H32N4O2 — CID 68533305

IUPAC1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(4-piperidin-1-ylphenyl)urea
SMILESCC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C27H32N4O2/c1-27(2,3)22-10-5-6-12-24(22)33-25-23(11-9-17-28-25)30-26(32)29-20-13-15-21(16-14-20)31-18-7-4-8-19-31/h5-6,9-17H,4,7-8,18-19H2,1-3H3,(H2,29,30,32)
InChIKeyICIKLYFRSARBSE-UHFFFAOYSA-N
MW444.58 g/mol
LogP6.81
Rot. Bonds5

About 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(4-piperidin-1-ylphenyl)urea

1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(4-piperidin-1-ylphenyl)urea (PubChem CID 68533305) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(4-piperidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(4-piperidin-1-ylphenyl)urea
PubChem CID68533305
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(4-piperidin-1-ylphenyl)urea
SMILESCC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C27H32N4O2/c1-27(2,3)22-10-5-6-12-24(22)33-25-23(11-9-17-28-25)30-26(32)29-20-13-15-21(16-14-20)31-18-7-4-8-19-31/h5-6,9-17H,4,7-8,18-19H2,1-3H3,(H2,29,30,32)
InChIKeyICIKLYFRSARBSE-UHFFFAOYSA-N
XLogP6.81
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-3-Pyridinyl-4-((3-((5-(trifluoromethyl)-2-pyridinyl)oxy)phenyl)methyl)-1-piperidinecarboxamide
CID 25154867
1-(2-(2-Tert-butylphenoxy)pyridin-3-yl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 11510579
4-[3-(4-Trifluoromethyl-phenoxy)-benzyl]-piperazine-1-carboxylic acid pyridin-3-ylamide
CID 52914987
R-Psop
CID 73755058
N-pyridin-3-yl-4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]piperidine-1-carboxamide
CID 145977816
2-(2-benzylphenoxy)-N-(6-methoxy-3-pyridinyl)acetamide
CID 4827681
1-(4-Tert-butylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl]urea
CID 11510223
1-[2-(2-Propan-2-ylphenoxy)pyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 11510273
1-(2,4-Difluorophenyl)-3-[2-(2-propan-2-ylphenoxy)-3-pyridinyl]urea
CID 11531074
1-(4-Tert-butylphenyl)-3-[2-(2-propan-2-ylphenoxy)-3-pyridinyl]urea
CID 11560464
1-(2,4-Difluorophenyl)-3-[2-[2-(trifluoromethyl)phenoxy]pyridin-3-yl]urea
CID 11575089
1-[2-(2-Tert-butylphenoxy)-3-pyridinyl]-3-(4-tert-butylphenyl)urea
CID 11611428

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(4-piperidin-1-ylphenyl)urea?
The IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(4-piperidin-1-ylphenyl)urea (CID 68533305) is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(4-piperidin-1-ylphenyl)urea.
What is the SMILES notation for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(4-piperidin-1-ylphenyl)urea?
The canonical SMILES for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(4-piperidin-1-ylphenyl)urea is CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(4-piperidin-1-ylphenyl)urea?
The InChIKey is ICIKLYFRSARBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-27(2,3)22-10-5-6-12-24(22)33-25-23(11-9-17-28-25)30-26(32)29-20-13-15-21(16-14-20)31-18-7-4-8-19-31/h5-6,9-17H,4,7-8,18-19H2,1-3H3,(H2,29,30,32).
What are the key properties of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(4-piperidin-1-ylphenyl)urea?
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(4-piperidin-1-ylphenyl)urea has a molecular weight of 444.58 g/mol, XLogP of 6.81, 5 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-piperidin-1-ylphenyl)urea is sourced from PubChem (CID 68533305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).