[3-[[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]carbamoyl]phenyl] acetate

C21H24N2O4 — CID 108928421

IUPAC[3-[[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccc(CNC(=O)C(C)(C)C)cc2)c1
InChIInChI=1S/C21H24N2O4/c1-14(24)27-18-7-5-6-16(12-18)19(25)23-17-10-8-15(9-11-17)13-22-20(26)21(2,3)4/h5-12H,13H2,1-4H3,(H,22,26)(H,23,25)
InChIKeyISAKUBSTUITJLA-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.53
Rot. Bonds5

About [3-[[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]carbamoyl]phenyl] acetate

[3-[[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]carbamoyl]phenyl] acetate (PubChem CID 108928421) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is [3-[[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]carbamoyl]phenyl] acetate
PubChem CID108928421
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name[3-[[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccc(CNC(=O)C(C)(C)C)cc2)c1
InChIInChI=1S/C21H24N2O4/c1-14(24)27-18-7-5-6-16(12-18)19(25)23-17-10-8-15(9-11-17)13-22-20(26)21(2,3)4/h5-12H,13H2,1-4H3,(H,22,26)(H,23,25)
InChIKeyISAKUBSTUITJLA-UHFFFAOYSA-N
XLogP3.53
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.53
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-[[4-[[[2-(4-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928447
[3-[[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928173
[3-[[4-(2-methylprop-2-enoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108928520
[3-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108928514
[3-[[4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928317
[3-[[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928275
[3-[[4-(propanoylamino)phenyl]carbamoyl]phenyl] acetate
CID 108927681
[3-[[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927723
[3-[[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927773
[3-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927597
[3-[[4-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928541
[3-[[4-[[2-(2-bromophenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928432

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]carbamoyl]phenyl] acetate (CID 108928421) is [3-[[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)Nc2ccc(CNC(=O)C(C)(C)C)cc2)c1.
What is the InChIKey of [3-[[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is ISAKUBSTUITJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-14(24)27-18-7-5-6-16(12-18)19(25)23-17-10-8-15(9-11-17)13-22-20(26)21(2,3)4/h5-12H,13H2,1-4H3,(H,22,26)(H,23,25).
What are the key properties of [3-[[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]carbamoyl]phenyl] acetate?
[3-[[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 368.43 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108928421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).