[3-[[3-[[2-(oxan-4-yl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate

C23H26N2O5 — CID 108929308

IUPAC[3-[[3-[[2-(oxan-4-yl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCc2cccc(NC(=O)CC3CCOCC3)c2)c1
InChIInChI=1S/C23H26N2O5/c1-16(26)30-21-7-3-5-19(14-21)23(28)24-15-18-4-2-6-20(12-18)25-22(27)13-17-8-10-29-11-9-17/h2-7,12,14,17H,8-11,13,15H2,1H3,(H,24,28)(H,25,27)
InChIKeyOZEXXSJCVIDSGW-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.30
Rot. Bonds7

About [3-[[3-[[2-(oxan-4-yl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate

[3-[[3-[[2-(oxan-4-yl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate (PubChem CID 108929308) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is [3-[[3-[[2-(oxan-4-yl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[3-[[2-(oxan-4-yl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
PubChem CID108929308
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name[3-[[3-[[2-(oxan-4-yl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCc2cccc(NC(=O)CC3CCOCC3)c2)c1
InChIInChI=1S/C23H26N2O5/c1-16(26)30-21-7-3-5-19(14-21)23(28)24-15-18-4-2-6-20(12-18)25-22(27)13-17-8-10-29-11-9-17/h2-7,12,14,17H,8-11,13,15H2,1H3,(H,24,28)(H,25,27)
InChIKeyOZEXXSJCVIDSGW-UHFFFAOYSA-N
XLogP3.30
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[[4-[[2-(oxan-4-yl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927767
[3-[[3-(3-phenylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108929114
[3-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928998
[3-[[3-(2-methylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108929186
[3-[[3-[[(3-methylbenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929113
[3-[[3-[[2-(2-methoxyphenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108929200
2-cyano-N-[3-[[[2-(oxan-4-yl)acetyl]amino]methyl]phenyl]acetamide
CID 108924219
N-(3-acetylphenyl)-2-(oxan-4-yl)acetamide
CID 110861044
[3-[[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108918282
[3-[[3-[[(4-chlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928977
[3-[[3-[[2-(2-ethoxyphenoxy)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108929044
[3-[[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929211

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[[2-(oxan-4-yl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate?
The IUPAC name of [3-[[3-[[2-(oxan-4-yl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate (CID 108929308) is [3-[[3-[[2-(oxan-4-yl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[3-[[2-(oxan-4-yl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[3-[[2-(oxan-4-yl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NCc2cccc(NC(=O)CC3CCOCC3)c2)c1.
What is the InChIKey of [3-[[3-[[2-(oxan-4-yl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate?
The InChIKey is OZEXXSJCVIDSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-16(26)30-21-7-3-5-19(14-21)23(28)24-15-18-4-2-6-20(12-18)25-22(27)13-17-8-10-29-11-9-17/h2-7,12,14,17H,8-11,13,15H2,1H3,(H,24,28)(H,25,27).
What are the key properties of [3-[[3-[[2-(oxan-4-yl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate?
[3-[[3-[[2-(oxan-4-yl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate has a molecular weight of 410.47 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[[2-(oxan-4-yl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 108929308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).