ethyl [4-[[3-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] carbonate

C22H26N2O5 — CID 108930824

IUPACethyl [4-[[3-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2cccc(NC(=O)C(CC)CC)c2)cc1
InChIInChI=1S/C22H26N2O5/c1-4-15(5-2)20(25)23-17-8-7-9-18(14-17)24-21(26)16-10-12-19(13-11-16)29-22(27)28-6-3/h7-15H,4-6H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyOTAVVQXALIXVOS-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.85
Rot. Bonds8

About ethyl [4-[[3-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] carbonate

ethyl [4-[[3-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] carbonate (PubChem CID 108930824) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is ethyl [4-[[3-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[[3-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] carbonate
PubChem CID108930824
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Nameethyl [4-[[3-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2cccc(NC(=O)C(CC)CC)c2)cc1
InChIInChI=1S/C22H26N2O5/c1-4-15(5-2)20(25)23-17-8-7-9-18(14-17)24-21(26)16-10-12-19(13-11-16)29-22(27)28-6-3/h7-15H,4-6H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyOTAVVQXALIXVOS-UHFFFAOYSA-N
XLogP4.85
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl [4-[[3-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] carbonate 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

ethyl [4-[[3-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930745
ethyl [4-[[3-[(3-hydroxybenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930854
ethyl [4-[[3-[(2-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930848
ethyl [4-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930737
ethyl [4-[[3-[(2-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930744
ethyl [4-[[3-[[2-(3-methylphenyl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930867
[4-[[3-(adamantane-1-carbonylamino)phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108930855
ethyl [4-[[2-[(2-ethylbutanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931667
[4-[[3-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108930771
[4-[(3-benzamidophenyl)methylcarbamoyl]phenyl] ethyl carbonate
CID 108932051
ethyl [4-[[3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930897
ethyl [4-[[4-[(4-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930551

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[[3-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[[3-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] carbonate (CID 108930824) is ethyl [4-[[3-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[[3-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[[3-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)Nc2cccc(NC(=O)C(CC)CC)c2)cc1.
What is the InChIKey of ethyl [4-[[3-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] carbonate?
The InChIKey is OTAVVQXALIXVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-4-15(5-2)20(25)23-17-8-7-9-18(14-17)24-21(26)16-10-12-19(13-11-16)29-22(27)28-6-3/h7-15H,4-6H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of ethyl [4-[[3-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] carbonate?
ethyl [4-[[3-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] carbonate has a molecular weight of 398.46 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[[3-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] carbonate is sourced from PubChem (CID 108930824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).