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

C23H30N2O4 — CID 108537447

IUPAC[3-[2-[[2-(1-adamantyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCCNC(=O)CC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C23H30N2O4/c1-15(26)29-20-4-2-3-19(10-20)22(28)25-6-5-24-21(27)14-23-11-16-7-17(12-23)9-18(8-16)13-23/h2-4,10,16-18H,5-9,11-14H2,1H3,(H,24,27)(H,25,28)
InChIKeyMIABUSYPWPQNII-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.06
Rot. Bonds7

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

[3-[2-[[2-(1-adamantyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate (PubChem CID 108537447) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is [3-[2-[[2-(1-adamantyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[2-[[2-(1-adamantyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate
PubChem CID108537447
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name[3-[2-[[2-(1-adamantyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCCNC(=O)CC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C23H30N2O4/c1-15(26)29-20-4-2-3-19(10-20)22(28)25-6-5-24-21(27)14-23-11-16-7-17(12-23)9-18(8-16)13-23/h2-4,10,16-18H,5-9,11-14H2,1H3,(H,24,27)(H,25,28)
InChIKeyMIABUSYPWPQNII-UHFFFAOYSA-N
XLogP3.06
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[2-[[2-(1-adamantyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928998
[3-[[3-[[[2-(1-adamantyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928999
N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-3-chlorobenzamide
CID 108539477
N-[2-(1-adamantyl)ethyl]-3-methoxybenzamide
CID 7751740
[3-[2-[(3-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108537519
N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-3,4-dichlorobenzamide
CID 108537881
[3-(3-oxobutylcarbamoyl)phenyl] acetate
CID 142810993
[3-[2-[(3,4-dimethylbenzoyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108537513
[3-[2-[[2-(2-bromophenyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate
CID 108926944
[3-[2-(ethylsulfonylamino)ethylcarbamoyl]phenyl] acetate
CID 108570460
[3-[2-(3-phenoxypropanoylamino)ethylcarbamoyl]phenyl] acetate
CID 108537486
[3-(pentylcarbamoyl)phenyl] acetate
CID 89122347

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[2-(1-adamantyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate?
The IUPAC name of [3-[2-[[2-(1-adamantyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate (CID 108537447) is [3-[2-[[2-(1-adamantyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[2-[[2-(1-adamantyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate?
The canonical SMILES for [3-[2-[[2-(1-adamantyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NCCNC(=O)CC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of [3-[2-[[2-(1-adamantyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate?
The InChIKey is MIABUSYPWPQNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-15(26)29-20-4-2-3-19(10-20)22(28)25-6-5-24-21(27)14-23-11-16-7-17(12-23)9-18(8-16)13-23/h2-4,10,16-18H,5-9,11-14H2,1H3,(H,24,27)(H,25,28).
What are the key properties of [3-[2-[[2-(1-adamantyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate?
[3-[2-[[2-(1-adamantyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate has a molecular weight of 398.50 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[2-(1-adamantyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 108537447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).