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

C23H28N2O5 — CID 108931667

IUPACethyl [4-[[2-[(2-ethylbutanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccccc2CNC(=O)C(CC)CC)cc1
InChIInChI=1S/C23H28N2O5/c1-4-16(5-2)21(26)24-15-18-9-7-8-10-20(18)25-22(27)17-11-13-19(14-12-17)30-23(28)29-6-3/h7-14,16H,4-6,15H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyWNJFUHZJTMRLNN-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.53
Rot. Bonds9

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

ethyl [4-[[2-[(2-ethylbutanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate (PubChem CID 108931667) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is ethyl [4-[[2-[(2-ethylbutanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[[2-[(2-ethylbutanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate
PubChem CID108931667
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Nameethyl [4-[[2-[(2-ethylbutanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccccc2CNC(=O)C(CC)CC)cc1
InChIInChI=1S/C23H28N2O5/c1-4-16(5-2)21(26)24-15-18-9-7-8-10-20(18)25-22(27)17-11-13-19(14-12-17)30-23(28)29-6-3/h7-14,16H,4-6,15H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyWNJFUHZJTMRLNN-UHFFFAOYSA-N
XLogP4.53
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2-benzamidophenyl)methylcarbamoyl]phenyl] ethyl carbonate
CID 108931674
[4-[[2-[[(4-ethoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931575
ethyl [4-[[2-[[[2-(2-fluorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931747
ethyl [4-[[2-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931523
ethyl [4-[[2-[[(2-fluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931509
ethyl [4-[[2-[[[2-(3-methylphenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931753
[4-[[2-[[(3,4-dichlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931501
ethyl [4-[[2-[[[(E)-3-methylpent-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931861
ethyl [4-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931697
ethyl [4-[[2-[[2-(2-methylphenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931742
[4-[[2-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931639
ethyl [4-[[2-[[[2-(2-methoxyphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931695

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[[2-[(2-ethylbutanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[[2-[(2-ethylbutanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate (CID 108931667) is ethyl [4-[[2-[(2-ethylbutanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[[2-[(2-ethylbutanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[[2-[(2-ethylbutanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)Nc2ccccc2CNC(=O)C(CC)CC)cc1.
What is the InChIKey of ethyl [4-[[2-[(2-ethylbutanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate?
The InChIKey is WNJFUHZJTMRLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-4-16(5-2)21(26)24-15-18-9-7-8-10-20(18)25-22(27)17-11-13-19(14-12-17)30-23(28)29-6-3/h7-14,16H,4-6,15H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of ethyl [4-[[2-[(2-ethylbutanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate?
ethyl [4-[[2-[(2-ethylbutanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate has a molecular weight of 412.49 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[[2-[(2-ethylbutanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate is sourced from PubChem (CID 108931667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).