3-(5-acetyl-2-ethoxyphenyl)-1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methylurea

C21H26N2O4 — CID 97282301

IUPAC3-(5-acetyl-2-ethoxyphenyl)-1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methylurea
SMILESCCOc1ccc(C(C)=O)cc1NC(=O)N(C)CC[C@H](O)c1ccccc1
InChIInChI=1S/C21H26N2O4/c1-4-27-20-11-10-17(15(2)24)14-18(20)22-21(26)23(3)13-12-19(25)16-8-6-5-7-9-16/h5-11,14,19,25H,4,12-13H2,1-3H3,(H,22,26)/t19-/m0/s1
InChIKeyILFXQZBLPGFNHP-IBGZPJMESA-N
MW370.45 g/mol
LogP3.88
Rot. Bonds8

About 3-(5-acetyl-2-ethoxyphenyl)-1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methylurea

3-(5-acetyl-2-ethoxyphenyl)-1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methylurea (PubChem CID 97282301) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-(5-acetyl-2-ethoxyphenyl)-1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methylurea.

Molecular Properties

Compound Name3-(5-acetyl-2-ethoxyphenyl)-1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methylurea
PubChem CID97282301
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name3-(5-acetyl-2-ethoxyphenyl)-1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methylurea
SMILESCCOc1ccc(C(C)=O)cc1NC(=O)N(C)CC[C@H](O)c1ccccc1
InChIInChI=1S/C21H26N2O4/c1-4-27-20-11-10-17(15(2)24)14-18(20)22-21(26)23(3)13-12-19(25)16-8-6-5-7-9-16/h5-11,14,19,25H,4,12-13H2,1-3H3,(H,22,26)/t19-/m0/s1
InChIKeyILFXQZBLPGFNHP-IBGZPJMESA-N
XLogP3.88
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-acetyl-2-ethoxyphenyl)-1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methylurea?
The IUPAC name of 3-(5-acetyl-2-ethoxyphenyl)-1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methylurea (CID 97282301) is 3-(5-acetyl-2-ethoxyphenyl)-1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methylurea.
What is the SMILES notation for 3-(5-acetyl-2-ethoxyphenyl)-1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methylurea?
The canonical SMILES for 3-(5-acetyl-2-ethoxyphenyl)-1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methylurea is CCOc1ccc(C(C)=O)cc1NC(=O)N(C)CC[C@H](O)c1ccccc1.
What is the InChIKey of 3-(5-acetyl-2-ethoxyphenyl)-1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methylurea?
The InChIKey is ILFXQZBLPGFNHP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N2O4/c1-4-27-20-11-10-17(15(2)24)14-18(20)22-21(26)23(3)13-12-19(25)16-8-6-5-7-9-16/h5-11,14,19,25H,4,12-13H2,1-3H3,(H,22,26)/t19-/m0/s1.
What are the key properties of 3-(5-acetyl-2-ethoxyphenyl)-1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methylurea?
3-(5-acetyl-2-ethoxyphenyl)-1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methylurea has a molecular weight of 370.45 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-acetyl-2-ethoxyphenyl)-1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methylurea is sourced from PubChem (CID 97282301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).