3-[4-(N-ethylanilino)phenyl]-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea

C25H29N3O2 — CID 11732188

IUPAC3-[4-(N-ethylanilino)phenyl]-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea
SMILESCCN(c1ccccc1)c1ccc(NC(=O)N(C)[C@H](C)[C@@H](O)c2ccccc2)cc1
InChIInChI=1S/C25H29N3O2/c1-4-28(22-13-9-6-10-14-22)23-17-15-21(16-18-23)26-25(30)27(3)19(2)24(29)20-11-7-5-8-12-20/h5-19,24,29H,4H2,1-3H3,(H,26,30)/t19-,24-/m1/s1
InChIKeyTXRKUZFDAMAFGA-NTKDMRAZSA-N
MW403.53 g/mol
LogP5.43
Rot. Bonds7

About 3-[4-(N-ethylanilino)phenyl]-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea

3-[4-(N-ethylanilino)phenyl]-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea (PubChem CID 11732188) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 3-[4-(N-ethylanilino)phenyl]-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea.

Molecular Properties

Compound Name3-[4-(N-ethylanilino)phenyl]-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea
PubChem CID11732188
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name3-[4-(N-ethylanilino)phenyl]-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea
SMILESCCN(c1ccccc1)c1ccc(NC(=O)N(C)[C@H](C)[C@@H](O)c2ccccc2)cc1
InChIInChI=1S/C25H29N3O2/c1-4-28(22-13-9-6-10-14-22)23-17-15-21(16-18-23)26-25(30)27(3)19(2)24(29)20-11-7-5-8-12-20/h5-19,24,29H,4H2,1-3H3,(H,26,30)/t19-,24-/m1/s1
InChIKeyTXRKUZFDAMAFGA-NTKDMRAZSA-N
XLogP5.43
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(N-ethylanilino)phenyl]-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea?
The IUPAC name of 3-[4-(N-ethylanilino)phenyl]-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea (CID 11732188) is 3-[4-(N-ethylanilino)phenyl]-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea.
What is the SMILES notation for 3-[4-(N-ethylanilino)phenyl]-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea?
The canonical SMILES for 3-[4-(N-ethylanilino)phenyl]-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea is CCN(c1ccccc1)c1ccc(NC(=O)N(C)[C@H](C)[C@@H](O)c2ccccc2)cc1.
What is the InChIKey of 3-[4-(N-ethylanilino)phenyl]-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea?
The InChIKey is TXRKUZFDAMAFGA-NTKDMRAZSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-4-28(22-13-9-6-10-14-22)23-17-15-21(16-18-23)26-25(30)27(3)19(2)24(29)20-11-7-5-8-12-20/h5-19,24,29H,4H2,1-3H3,(H,26,30)/t19-,24-/m1/s1.
What are the key properties of 3-[4-(N-ethylanilino)phenyl]-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea?
3-[4-(N-ethylanilino)phenyl]-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea has a molecular weight of 403.53 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(N-ethylanilino)phenyl]-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea is sourced from PubChem (CID 11732188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).