[3-[[3-[[[(E)-3,4-dimethylpent-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate

C23H26N2O4 — CID 108929319

IUPAC[3-[[3-[[[(E)-3,4-dimethylpent-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2cccc(CNC(=O)/C=C(\C)C(C)C)c2)c1
InChIInChI=1S/C23H26N2O4/c1-15(2)16(3)11-22(27)24-14-18-7-5-9-20(12-18)25-23(28)19-8-6-10-21(13-19)29-17(4)26/h5-13,15H,14H2,1-4H3,(H,24,27)(H,25,28)/b16-11+
InChIKeyAKFNGGCIXANEGQ-LFIBNONCSA-N
MW394.47 g/mol
LogP4.08
Rot. Bonds7

About [3-[[3-[[[(E)-3,4-dimethylpent-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate

[3-[[3-[[[(E)-3,4-dimethylpent-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate (PubChem CID 108929319) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is [3-[[3-[[[(E)-3,4-dimethylpent-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[3-[[[(E)-3,4-dimethylpent-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
PubChem CID108929319
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name[3-[[3-[[[(E)-3,4-dimethylpent-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2cccc(CNC(=O)/C=C(\C)C(C)C)c2)c1
InChIInChI=1S/C23H26N2O4/c1-15(2)16(3)11-22(27)24-14-18-7-5-9-20(12-18)25-23(28)19-8-6-10-21(13-19)29-17(4)26/h5-13,15H,14H2,1-4H3,(H,24,27)(H,25,28)/b16-11+
InChIKeyAKFNGGCIXANEGQ-LFIBNONCSA-N
XLogP4.08
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[[3-(2-methylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108929186
[3-[[3-[[(3-methylbenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929113
[3-[[3-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929267
[3-[[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929211
[3-[[3-[[(4-chlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928977
[3-[[3-[[3-(4-fluorophenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929247
[3-[[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108929266
[3-[[4-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928541
[3-[[3-(3-phenylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108929114
[3-[[3-[[[2-(1-adamantyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928999
[3-[[3-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108929042
[3-[[3-[[2-(2-methoxyphenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108929200

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[[[(E)-3,4-dimethylpent-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[3-[[[(E)-3,4-dimethylpent-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate (CID 108929319) is [3-[[3-[[[(E)-3,4-dimethylpent-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[3-[[[(E)-3,4-dimethylpent-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[3-[[[(E)-3,4-dimethylpent-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)Nc2cccc(CNC(=O)/C=C(\C)C(C)C)c2)c1.
What is the InChIKey of [3-[[3-[[[(E)-3,4-dimethylpent-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is AKFNGGCIXANEGQ-LFIBNONCSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-15(2)16(3)11-22(27)24-14-18-7-5-9-20(12-18)25-23(28)19-8-6-10-21(13-19)29-17(4)26/h5-13,15H,14H2,1-4H3,(H,24,27)(H,25,28)/b16-11+.
What are the key properties of [3-[[3-[[[(E)-3,4-dimethylpent-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate?
[3-[[3-[[[(E)-3,4-dimethylpent-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 394.47 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[[[(E)-3,4-dimethylpent-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108929319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).