1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(naphthalen-2-ylmethoxy)phenyl]urea

C33H31N3O3 — CID 68531646

IUPAC1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(naphthalen-2-ylmethoxy)phenyl]urea
SMILESCC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1cccc(OCc2ccc3ccccc3c2)c1
InChIInChI=1S/C33H31N3O3/c1-33(2,3)28-14-6-7-16-30(28)39-31-29(15-9-19-34-31)36-32(37)35-26-12-8-13-27(21-26)38-22-23-17-18-24-10-4-5-11-25(24)20-23/h4-21H,22H2,1-3H3,(H2,35,36,37)
InChIKeyAIEPZZYNMACEDH-UHFFFAOYSA-N
MW517.63 g/mol
LogP8.55
Rot. Bonds7

About 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(naphthalen-2-ylmethoxy)phenyl]urea

1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(naphthalen-2-ylmethoxy)phenyl]urea (PubChem CID 68531646) has the molecular formula C33H31N3O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(naphthalen-2-ylmethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(naphthalen-2-ylmethoxy)phenyl]urea
PubChem CID68531646
Molecular FormulaC33H31N3O3
Molecular Weight517.63 g/mol
Exact Mass517.24
IUPAC Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(naphthalen-2-ylmethoxy)phenyl]urea
SMILESCC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1cccc(OCc2ccc3ccccc3c2)c1
InChIInChI=1S/C33H31N3O3/c1-33(2,3)28-14-6-7-16-30(28)39-31-29(15-9-19-34-31)36-32(37)35-26-12-8-13-27(21-26)38-22-23-17-18-24-10-4-5-11-25(24)20-23/h4-21H,22H2,1-3H3,(H2,35,36,37)
InChIKeyAIEPZZYNMACEDH-UHFFFAOYSA-N
XLogP8.55
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(3-phenylmethoxyphenyl)urea
CID 68533651
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 68533846
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(thiophen-3-ylmethoxy)phenyl]urea
CID 25214216
1-(4-aminophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68528210
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(2-phenyl-1-pyrrolidin-3-ylethoxy)phenyl]urea
CID 68534827
1-[4-(4-aminobutoxy)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68533711
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[(dimethylamino)methyl]-2-fluorophenyl]urea
CID 68528415
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea
CID 87486477
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-2-(4-methylphenyl)acetamide
CID 68646027
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]urea
CID 68533741
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[1-(3-methoxyphenyl)ethyl]urea
CID 68534808
1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclohexane-1-carboxylic acid
CID 141131004

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(naphthalen-2-ylmethoxy)phenyl]urea?
The IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(naphthalen-2-ylmethoxy)phenyl]urea (CID 68531646) is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(naphthalen-2-ylmethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(naphthalen-2-ylmethoxy)phenyl]urea?
The canonical SMILES for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(naphthalen-2-ylmethoxy)phenyl]urea is CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1cccc(OCc2ccc3ccccc3c2)c1.
What is the InChIKey of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(naphthalen-2-ylmethoxy)phenyl]urea?
The InChIKey is AIEPZZYNMACEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O3/c1-33(2,3)28-14-6-7-16-30(28)39-31-29(15-9-19-34-31)36-32(37)35-26-12-8-13-27(21-26)38-22-23-17-18-24-10-4-5-11-25(24)20-23/h4-21H,22H2,1-3H3,(H2,35,36,37).
What are the key properties of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(naphthalen-2-ylmethoxy)phenyl]urea?
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(naphthalen-2-ylmethoxy)phenyl]urea has a molecular weight of 517.63 g/mol, XLogP of 8.55, 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-[3-(naphthalen-2-ylmethoxy)phenyl]urea is sourced from PubChem (CID 68531646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).