1-[4-benzhydryloxy-3-(2-methylpropyl)phenyl]-3-(3,4-diethoxyphenyl)urea

C34H38N2O4 — CID 23019231

IUPAC1-[4-benzhydryloxy-3-(2-methylpropyl)phenyl]-3-(3,4-diethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)Nc2ccc(OC(c3ccccc3)c3ccccc3)c(CC(C)C)c2)cc1OCC
InChIInChI=1S/C34H38N2O4/c1-5-38-31-20-18-29(23-32(31)39-6-2)36-34(37)35-28-17-19-30(27(22-28)21-24(3)4)40-33(25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-20,22-24,33H,5-6,21H2,1-4H3,(H2,35,36,37)
InChIKeyIGLDZWSQHGTSDJ-UHFFFAOYSA-N
MW538.69 g/mol
LogP8.49
Rot. Bonds12

About 1-[4-benzhydryloxy-3-(2-methylpropyl)phenyl]-3-(3,4-diethoxyphenyl)urea

1-[4-benzhydryloxy-3-(2-methylpropyl)phenyl]-3-(3,4-diethoxyphenyl)urea (PubChem CID 23019231) has the molecular formula C34H38N2O4 and a molecular weight of 538.69 g/mol. Its IUPAC name is 1-[4-benzhydryloxy-3-(2-methylpropyl)phenyl]-3-(3,4-diethoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-benzhydryloxy-3-(2-methylpropyl)phenyl]-3-(3,4-diethoxyphenyl)urea
PubChem CID23019231
Molecular FormulaC34H38N2O4
Molecular Weight538.69 g/mol
Exact Mass538.28
IUPAC Name1-[4-benzhydryloxy-3-(2-methylpropyl)phenyl]-3-(3,4-diethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)Nc2ccc(OC(c3ccccc3)c3ccccc3)c(CC(C)C)c2)cc1OCC
InChIInChI=1S/C34H38N2O4/c1-5-38-31-20-18-29(23-32(31)39-6-2)36-34(37)35-28-17-19-30(27(22-28)21-24(3)4)40-33(25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-20,22-24,33H,5-6,21H2,1-4H3,(H2,35,36,37)
InChIKeyIGLDZWSQHGTSDJ-UHFFFAOYSA-N
XLogP8.49
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-diethoxyphenyl)-3-(4-phenylphenyl)urea
CID 108867070
2-[(3,4-diethoxyphenyl)carbamoylamino]propanoic acid
CID 61186187
[2-[(3,4-diethoxyphenyl)carbamoylamino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7821118
2-[(3,4-diethoxyphenyl)carbamoylamino]acetic acid
CID 18072393
N-(3,4-diethoxyphenyl)acetamide
CID 13120229
1-(4-ethoxy-3-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]urea
CID 111103703
N-(3,4-diethoxyphenyl)-2-[methyl-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]acetamide
CID 7910523
2-[(3,4-diethoxyphenyl)carbamoyloxy]propanoic acid
CID 86079719
N-[4-ethoxy-3-(2-methylpropyl)phenyl]-3-methylpyrazine-2-carboxamide
CID 12002233
1-(4-ethoxy-3-methylphenyl)-3-[(1R)-3-hydroxy-1-phenylpropyl]urea
CID 111453275
N-[(3,4-diethoxyphenyl)carbamoyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7964597
1-(3,4-diethoxyphenyl)-3-ethenylurea
CID 108909159

Frequently Asked Questions

What is the IUPAC name of 1-[4-benzhydryloxy-3-(2-methylpropyl)phenyl]-3-(3,4-diethoxyphenyl)urea?
The IUPAC name of 1-[4-benzhydryloxy-3-(2-methylpropyl)phenyl]-3-(3,4-diethoxyphenyl)urea (CID 23019231) is 1-[4-benzhydryloxy-3-(2-methylpropyl)phenyl]-3-(3,4-diethoxyphenyl)urea.
What is the SMILES notation for 1-[4-benzhydryloxy-3-(2-methylpropyl)phenyl]-3-(3,4-diethoxyphenyl)urea?
The canonical SMILES for 1-[4-benzhydryloxy-3-(2-methylpropyl)phenyl]-3-(3,4-diethoxyphenyl)urea is CCOc1ccc(NC(=O)Nc2ccc(OC(c3ccccc3)c3ccccc3)c(CC(C)C)c2)cc1OCC.
What is the InChIKey of 1-[4-benzhydryloxy-3-(2-methylpropyl)phenyl]-3-(3,4-diethoxyphenyl)urea?
The InChIKey is IGLDZWSQHGTSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O4/c1-5-38-31-20-18-29(23-32(31)39-6-2)36-34(37)35-28-17-19-30(27(22-28)21-24(3)4)40-33(25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-20,22-24,33H,5-6,21H2,1-4H3,(H2,35,36,37).
What are the key properties of 1-[4-benzhydryloxy-3-(2-methylpropyl)phenyl]-3-(3,4-diethoxyphenyl)urea?
1-[4-benzhydryloxy-3-(2-methylpropyl)phenyl]-3-(3,4-diethoxyphenyl)urea has a molecular weight of 538.69 g/mol, XLogP of 8.49, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-benzhydryloxy-3-(2-methylpropyl)phenyl]-3-(3,4-diethoxyphenyl)urea is sourced from PubChem (CID 23019231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).