1-[2-[cyclopropyl(phenyl)methoxy]-5-(4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)urea

C28H30N2O3 — CID 144715854

IUPAC1-[2-[cyclopropyl(phenyl)methoxy]-5-(4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(C(C)CC=O)ccc2OC(c2ccccc2)C2CC2)cc1
InChIInChI=1S/C28H30N2O3/c1-19-8-13-24(14-9-19)29-28(32)30-25-18-23(20(2)16-17-31)12-15-26(25)33-27(22-10-11-22)21-6-4-3-5-7-21/h3-9,12-15,17-18,20,22,27H,10-11,16H2,1-2H3,(H2,29,30,32)
InChIKeyXRZAYEHHYJNGJF-UHFFFAOYSA-N
MW442.56 g/mol
LogP6.86
Rot. Bonds9

About 1-[2-[cyclopropyl(phenyl)methoxy]-5-(4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)urea

1-[2-[cyclopropyl(phenyl)methoxy]-5-(4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)urea (PubChem CID 144715854) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(phenyl)methoxy]-5-(4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-[cyclopropyl(phenyl)methoxy]-5-(4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)urea
PubChem CID144715854
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name1-[2-[cyclopropyl(phenyl)methoxy]-5-(4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(C(C)CC=O)ccc2OC(c2ccccc2)C2CC2)cc1
InChIInChI=1S/C28H30N2O3/c1-19-8-13-24(14-9-19)29-28(32)30-25-18-23(20(2)16-17-31)12-15-26(25)33-27(22-10-11-22)21-6-4-3-5-7-21/h3-9,12-15,17-18,20,22,27H,10-11,16H2,1-2H3,(H2,29,30,32)
InChIKeyXRZAYEHHYJNGJF-UHFFFAOYSA-N
XLogP6.86
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[4-[cyclopropyl(phenyl)methoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid
CID 90458836
cis-(1R,2S)-2-[3-[(4-methylphenyl)carbamoylamino]-4-[(1R)-1-phenylpropoxy]phenyl]cyclopropane-1-carboxylic acid
CID 118676098
3-[3-[(4-methylphenyl)carbamoylamino]-4-(3-phenylpropoxy)phenyl]butanoic acid
CID 90457617
1-[4-[1-[(2-fluoro-5-methylphenyl)sulfonylamino]ethyl]phenyl]-3-phenylurea
CID 55905729
1-(2-methoxy-5-methylphenyl)-3-(4-methylphenyl)urea
CID 16640797
(3S)-3-[3-[(4-methylphenyl)carbamoylamino]-4-(4-phenylcyclohexyl)phenyl]pentanoic acid
CID 146423335
1-[(1S)-1-cyclopropylethyl]-3-(4-methylphenyl)urea
CID 51641371
ethyl (3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxylate
CID 51724183
(3R)-3-phenylbutanal
CID 10877278
4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]cyclohexane-1-carboxylic acid
CID 59278786
(3S)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 146430882
1-[2-(1-hydroxyethyl)phenyl]-3-(4-methylphenyl)urea
CID 43508574

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(phenyl)methoxy]-5-(4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[2-[cyclopropyl(phenyl)methoxy]-5-(4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)urea (CID 144715854) is 1-[2-[cyclopropyl(phenyl)methoxy]-5-(4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[2-[cyclopropyl(phenyl)methoxy]-5-(4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[2-[cyclopropyl(phenyl)methoxy]-5-(4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2cc(C(C)CC=O)ccc2OC(c2ccccc2)C2CC2)cc1.
What is the InChIKey of 1-[2-[cyclopropyl(phenyl)methoxy]-5-(4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)urea?
The InChIKey is XRZAYEHHYJNGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-19-8-13-24(14-9-19)29-28(32)30-25-18-23(20(2)16-17-31)12-15-26(25)33-27(22-10-11-22)21-6-4-3-5-7-21/h3-9,12-15,17-18,20,22,27H,10-11,16H2,1-2H3,(H2,29,30,32).
What are the key properties of 1-[2-[cyclopropyl(phenyl)methoxy]-5-(4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)urea?
1-[2-[cyclopropyl(phenyl)methoxy]-5-(4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)urea has a molecular weight of 442.56 g/mol, XLogP of 6.86, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(phenyl)methoxy]-5-(4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 144715854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).