[3-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate

C28H32N2O4 — CID 108928998

IUPAC[3-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCc2cccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)c2)c1
InChIInChI=1S/C28H32N2O4/c1-18(31)34-25-7-3-5-23(12-25)27(33)29-17-19-4-2-6-24(11-19)30-26(32)16-28-13-20-8-21(14-28)10-22(9-20)15-28/h2-7,11-12,20-22H,8-10,13-17H2,1H3,(H,29,33)(H,30,32)
InChIKeyPKGIDKZRTDUVGE-UHFFFAOYSA-N
MW460.57 g/mol
LogP5.09
Rot. Bonds7

About [3-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate

[3-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate (PubChem CID 108928998) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is [3-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
PubChem CID108928998
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name[3-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCc2cccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)c2)c1
InChIInChI=1S/C28H32N2O4/c1-18(31)34-25-7-3-5-23(12-25)27(33)29-17-19-4-2-6-24(11-19)30-26(32)16-28-13-20-8-21(14-28)10-22(9-20)15-28/h2-7,11-12,20-22H,8-10,13-17H2,1H3,(H,29,33)(H,30,32)
InChIKeyPKGIDKZRTDUVGE-UHFFFAOYSA-N
XLogP5.09
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[[3-[[[2-(1-adamantyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928999
[3-[2-[[2-(1-adamantyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate
CID 108537447
[3-[[3-(3-phenylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108929114
[3-[[3-(2-methylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108929186
[3-[[3-[[2-(oxan-4-yl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108929308
[3-[[3-[[(3-methylbenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929113
N-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methyl]-2-cyanoacetamide
CID 108923902
[3-[[3-[[2-(2-methoxyphenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108929200
[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-(1-adamantyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate?
The IUPAC name of [3-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate (CID 108928998) is [3-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NCc2cccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)c2)c1.
What is the InChIKey of [3-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate?
The InChIKey is PKGIDKZRTDUVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-18(31)34-25-7-3-5-23(12-25)27(33)29-17-19-4-2-6-24(11-19)30-26(32)16-28-13-20-8-21(14-28)10-22(9-20)15-28/h2-7,11-12,20-22H,8-10,13-17H2,1H3,(H,29,33)(H,30,32).
What are the key properties of [3-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate?
[3-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate has a molecular weight of 460.57 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 108928998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).