1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[(1-phenylcyclohexyl)methyl]urea

C29H35N3O2 — CID 68528904

IUPAC1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[(1-phenylcyclohexyl)methyl]urea
SMILESCC(C)(C)c1ccccc1Oc1ncccc1NC(=O)NCC1(c2ccccc2)CCCCC1
InChIInChI=1S/C29H35N3O2/c1-28(2,3)23-15-8-9-17-25(23)34-26-24(16-12-20-30-26)32-27(33)31-21-29(18-10-5-11-19-29)22-13-6-4-7-14-22/h4,6-9,12-17,20H,5,10-11,18-19,21H2,1-3H3,(H2,31,32,33)
InChIKeyZXDIKIPOMVVVTE-UHFFFAOYSA-N
MW457.62 g/mol
LogP7.20
Rot. Bonds6

About 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[(1-phenylcyclohexyl)methyl]urea

1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[(1-phenylcyclohexyl)methyl]urea (PubChem CID 68528904) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[(1-phenylcyclohexyl)methyl]urea.

Molecular Properties

Compound Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[(1-phenylcyclohexyl)methyl]urea
PubChem CID68528904
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[(1-phenylcyclohexyl)methyl]urea
SMILESCC(C)(C)c1ccccc1Oc1ncccc1NC(=O)NCC1(c2ccccc2)CCCCC1
InChIInChI=1S/C29H35N3O2/c1-28(2,3)23-15-8-9-17-25(23)34-26-24(16-12-20-30-26)32-27(33)31-21-29(18-10-5-11-19-29)22-13-6-4-7-14-22/h4,6-9,12-17,20H,5,10-11,18-19,21H2,1-3H3,(H2,31,32,33)
InChIKeyZXDIKIPOMVVVTE-UHFFFAOYSA-N
XLogP7.20
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[(1-phenylcyclohexyl)methyl]urea with MolForge

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Related Compounds

1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclohexane-1-carboxylic acid
CID 141131004
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(1-phenylethyl)urea
CID 68530343
1-(4-aminophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68528210
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(3-phenylmethoxyphenyl)urea
CID 68533651
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]urea
CID 68533741
N-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoyl]-N-sulfanylbenzamide
CID 87204344
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 68533846
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]urea
CID 68531834
1-[(1-phenylcyclohexyl)methyl]-3-(2-propan-2-ylphenyl)urea
CID 14977491
N-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamothioyl]benzamide
CID 59128801
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea
CID 87486477
1-(4-bromo-2-fluorophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68533805

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[(1-phenylcyclohexyl)methyl]urea?
The IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[(1-phenylcyclohexyl)methyl]urea (CID 68528904) is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[(1-phenylcyclohexyl)methyl]urea.
What is the SMILES notation for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[(1-phenylcyclohexyl)methyl]urea?
The canonical SMILES for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[(1-phenylcyclohexyl)methyl]urea is CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)NCC1(c2ccccc2)CCCCC1.
What is the InChIKey of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[(1-phenylcyclohexyl)methyl]urea?
The InChIKey is ZXDIKIPOMVVVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O2/c1-28(2,3)23-15-8-9-17-25(23)34-26-24(16-12-20-30-26)32-27(33)31-21-29(18-10-5-11-19-29)22-13-6-4-7-14-22/h4,6-9,12-17,20H,5,10-11,18-19,21H2,1-3H3,(H2,31,32,33).
What are the key properties of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[(1-phenylcyclohexyl)methyl]urea?
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[(1-phenylcyclohexyl)methyl]urea has a molecular weight of 457.62 g/mol, XLogP of 7.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[(1-phenylcyclohexyl)methyl]urea is sourced from PubChem (CID 68528904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).