1-(2-benzoylanilino)propyl 3-ethyl-2-methylpent-2-enoate

C24H29NO3 — CID 175123141

IUPAC1-(2-benzoylanilino)propyl 3-ethyl-2-methylpent-2-enoate
SMILESCCC(CC)=C(C)C(=O)OC(CC)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C24H29NO3/c1-5-18(6-2)17(4)24(27)28-22(7-3)25-21-16-12-11-15-20(21)23(26)19-13-9-8-10-14-19/h8-16,22,25H,5-7H2,1-4H3
InChIKeyKAEURVVCYLBOEX-UHFFFAOYSA-N
MW379.50 g/mol
LogP5.75
Rot. Bonds9

About 1-(2-benzoylanilino)propyl 3-ethyl-2-methylpent-2-enoate

1-(2-benzoylanilino)propyl 3-ethyl-2-methylpent-2-enoate (PubChem CID 175123141) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is 1-(2-benzoylanilino)propyl 3-ethyl-2-methylpent-2-enoate.

Molecular Properties

Compound Name1-(2-benzoylanilino)propyl 3-ethyl-2-methylpent-2-enoate
PubChem CID175123141
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name1-(2-benzoylanilino)propyl 3-ethyl-2-methylpent-2-enoate
SMILESCCC(CC)=C(C)C(=O)OC(CC)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C24H29NO3/c1-5-18(6-2)17(4)24(27)28-22(7-3)25-21-16-12-11-15-20(21)23(26)19-13-9-8-10-14-19/h8-16,22,25H,5-7H2,1-4H3
InChIKeyKAEURVVCYLBOEX-UHFFFAOYSA-N
XLogP5.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-benzoylanilino)propyl 3-ethyl-2-methylpent-2-enoate?
The IUPAC name of 1-(2-benzoylanilino)propyl 3-ethyl-2-methylpent-2-enoate (CID 175123141) is 1-(2-benzoylanilino)propyl 3-ethyl-2-methylpent-2-enoate.
What is the SMILES notation for 1-(2-benzoylanilino)propyl 3-ethyl-2-methylpent-2-enoate?
The canonical SMILES for 1-(2-benzoylanilino)propyl 3-ethyl-2-methylpent-2-enoate is CCC(CC)=C(C)C(=O)OC(CC)Nc1ccccc1C(=O)c1ccccc1.
What is the InChIKey of 1-(2-benzoylanilino)propyl 3-ethyl-2-methylpent-2-enoate?
The InChIKey is KAEURVVCYLBOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3/c1-5-18(6-2)17(4)24(27)28-22(7-3)25-21-16-12-11-15-20(21)23(26)19-13-9-8-10-14-19/h8-16,22,25H,5-7H2,1-4H3.
What are the key properties of 1-(2-benzoylanilino)propyl 3-ethyl-2-methylpent-2-enoate?
1-(2-benzoylanilino)propyl 3-ethyl-2-methylpent-2-enoate has a molecular weight of 379.50 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzoylanilino)propyl 3-ethyl-2-methylpent-2-enoate is sourced from PubChem (CID 175123141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).