1-[1-(4-tert-butylphenoxy)propan-2-yl]-3-(4-indazol-1-ylphenyl)urea

C27H30N4O2 — CID 146148443

IUPAC1-[1-(4-tert-butylphenoxy)propan-2-yl]-3-(4-indazol-1-ylphenyl)urea
SMILESCC(COc1ccc(C(C)(C)C)cc1)NC(=O)Nc1ccc(-n2ncc3ccccc32)cc1
InChIInChI=1S/C27H30N4O2/c1-19(18-33-24-15-9-21(10-16-24)27(2,3)4)29-26(32)30-22-11-13-23(14-12-22)31-25-8-6-5-7-20(25)17-28-31/h5-17,19H,18H2,1-4H3,(H2,29,30,32)
InChIKeyOZNMHLLPVYRDLR-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.91
Rot. Bonds6

About 1-[1-(4-tert-butylphenoxy)propan-2-yl]-3-(4-indazol-1-ylphenyl)urea

1-[1-(4-tert-butylphenoxy)propan-2-yl]-3-(4-indazol-1-ylphenyl)urea (PubChem CID 146148443) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-[1-(4-tert-butylphenoxy)propan-2-yl]-3-(4-indazol-1-ylphenyl)urea.

Molecular Properties

Compound Name1-[1-(4-tert-butylphenoxy)propan-2-yl]-3-(4-indazol-1-ylphenyl)urea
PubChem CID146148443
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name1-[1-(4-tert-butylphenoxy)propan-2-yl]-3-(4-indazol-1-ylphenyl)urea
SMILESCC(COc1ccc(C(C)(C)C)cc1)NC(=O)Nc1ccc(-n2ncc3ccccc32)cc1
InChIInChI=1S/C27H30N4O2/c1-19(18-33-24-15-9-21(10-16-24)27(2,3)4)29-26(32)30-22-11-13-23(14-12-22)31-25-8-6-5-7-20(25)17-28-31/h5-17,19H,18H2,1-4H3,(H2,29,30,32)
InChIKeyOZNMHLLPVYRDLR-UHFFFAOYSA-N
XLogP5.91
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-indazol-1-ylphenyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
CID 75454932
1-(4-tert-butylphenyl)-3-[(2R)-1-chloropropan-2-yl]urea
CID 11380177
1-(4-tert-butylphenyl)-3-[(2S)-4-hydroxybutan-2-yl]urea
CID 86702389
2-(4-indazol-1-ylphenoxy)ethanamine
CID 82513930
2,2-dimethyl-N-[(2S)-1-phenoxypropan-2-yl]propanamide
CID 94625062
1-(4-tert-butylphenyl)-3-(4-ethoxyphenyl)urea
CID 108874354
tert-butyl (3S)-3-[(4-tert-butylphenyl)carbamoylamino]butanoate
CID 67989065
1-(3-methoxyphenyl)-3-(1-phenoxypropan-2-yl)urea
CID 133204314
N-(4-indazol-1-ylphenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 75444619
1-(4-tert-butylphenyl)-3-[1-[ethynyl(dimethyl)silyl]propan-2-yl]urea
CID 141151716
4-tert-butyl-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42778467
1-(4-tert-butylphenyl)-3-naphthalen-2-ylurea
CID 108884834

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-tert-butylphenoxy)propan-2-yl]-3-(4-indazol-1-ylphenyl)urea?
The IUPAC name of 1-[1-(4-tert-butylphenoxy)propan-2-yl]-3-(4-indazol-1-ylphenyl)urea (CID 146148443) is 1-[1-(4-tert-butylphenoxy)propan-2-yl]-3-(4-indazol-1-ylphenyl)urea.
What is the SMILES notation for 1-[1-(4-tert-butylphenoxy)propan-2-yl]-3-(4-indazol-1-ylphenyl)urea?
The canonical SMILES for 1-[1-(4-tert-butylphenoxy)propan-2-yl]-3-(4-indazol-1-ylphenyl)urea is CC(COc1ccc(C(C)(C)C)cc1)NC(=O)Nc1ccc(-n2ncc3ccccc32)cc1.
What is the InChIKey of 1-[1-(4-tert-butylphenoxy)propan-2-yl]-3-(4-indazol-1-ylphenyl)urea?
The InChIKey is OZNMHLLPVYRDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-19(18-33-24-15-9-21(10-16-24)27(2,3)4)29-26(32)30-22-11-13-23(14-12-22)31-25-8-6-5-7-20(25)17-28-31/h5-17,19H,18H2,1-4H3,(H2,29,30,32).
What are the key properties of 1-[1-(4-tert-butylphenoxy)propan-2-yl]-3-(4-indazol-1-ylphenyl)urea?
1-[1-(4-tert-butylphenoxy)propan-2-yl]-3-(4-indazol-1-ylphenyl)urea has a molecular weight of 442.56 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-tert-butylphenoxy)propan-2-yl]-3-(4-indazol-1-ylphenyl)urea is sourced from PubChem (CID 146148443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).