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

C23H26N2O4 — CID 108927773

IUPAC[3-[[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccc(NC(=O)/C=C(\C)C(C)(C)C)cc2)c1
InChIInChI=1S/C23H26N2O4/c1-15(23(3,4)5)13-21(27)24-18-9-11-19(12-10-18)25-22(28)17-7-6-8-20(14-17)29-16(2)26/h6-14H,1-5H3,(H,24,27)(H,25,28)/b15-13+
InChIKeyNBDIBFAPYCEJAY-FYWRMAATSA-N
MW394.47 g/mol
LogP4.80
Rot. Bonds5

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

[3-[[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate (PubChem CID 108927773) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is [3-[[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
PubChem CID108927773
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name[3-[[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccc(NC(=O)/C=C(\C)C(C)(C)C)cc2)c1
InChIInChI=1S/C23H26N2O4/c1-15(23(3,4)5)13-21(27)24-18-9-11-19(12-10-18)25-22(28)17-7-6-8-20(14-17)29-16(2)26/h6-14H,1-5H3,(H,24,27)(H,25,28)/b15-13+
InChIKeyNBDIBFAPYCEJAY-FYWRMAATSA-N
XLogP4.80
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.80
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-[[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928421
[3-[[4-(propanoylamino)phenyl]carbamoyl]phenyl] acetate
CID 108927681
[3-[[4-(pyridine-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate
CID 108927700
[3-[[3-[(3-hydroxybenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108927899
[3-[[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927723
[3-[(4-phenylmethoxyphenyl)carbamoyl]phenyl] acetate
CID 2995401
[3-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927597
[3-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108928514
[3-[[4-[[2-(2-fluorophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927714
[3-[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate
CID 108927578
[3-[[4-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928541
[3-[[4-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927655

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate (CID 108927773) is [3-[[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)Nc2ccc(NC(=O)/C=C(\C)C(C)(C)C)cc2)c1.
What is the InChIKey of [3-[[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is NBDIBFAPYCEJAY-FYWRMAATSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-15(23(3,4)5)13-21(27)24-18-9-11-19(12-10-18)25-22(28)17-7-6-8-20(14-17)29-16(2)26/h6-14H,1-5H3,(H,24,27)(H,25,28)/b15-13+.
What are the key properties of [3-[[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate?
[3-[[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 394.47 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108927773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).