3-[2,4-bis(butanoylamino)phenyl]-2-cyanoprop-2-enoic acid

C18H21N3O4 — CID 54105226

IUPAC3-[2,4-bis(butanoylamino)phenyl]-2-cyanoprop-2-enoic acid
SMILESCCCC(=O)Nc1ccc(C=C(C#N)C(=O)O)c(NC(=O)CCC)c1
InChIInChI=1S/C18H21N3O4/c1-3-5-16(22)20-14-8-7-12(9-13(11-19)18(24)25)15(10-14)21-17(23)6-4-2/h7-10H,3-6H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeyNDGSECDQDVJABW-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.16
Rot. Bonds8

About 3-[2,4-bis(butanoylamino)phenyl]-2-cyanoprop-2-enoic acid

3-[2,4-bis(butanoylamino)phenyl]-2-cyanoprop-2-enoic acid (PubChem CID 54105226) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-[2,4-bis(butanoylamino)phenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name3-[2,4-bis(butanoylamino)phenyl]-2-cyanoprop-2-enoic acid
PubChem CID54105226
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name3-[2,4-bis(butanoylamino)phenyl]-2-cyanoprop-2-enoic acid
SMILESCCCC(=O)Nc1ccc(C=C(C#N)C(=O)O)c(NC(=O)CCC)c1
InChIInChI=1S/C18H21N3O4/c1-3-5-16(22)20-14-8-7-12(9-13(11-19)18(24)25)15(10-14)21-17(23)6-4-2/h7-10H,3-6H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeyNDGSECDQDVJABW-UHFFFAOYSA-N
XLogP3.16
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(butanoylamino)phenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of 3-[2,4-bis(butanoylamino)phenyl]-2-cyanoprop-2-enoic acid (CID 54105226) is 3-[2,4-bis(butanoylamino)phenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for 3-[2,4-bis(butanoylamino)phenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for 3-[2,4-bis(butanoylamino)phenyl]-2-cyanoprop-2-enoic acid is CCCC(=O)Nc1ccc(C=C(C#N)C(=O)O)c(NC(=O)CCC)c1.
What is the InChIKey of 3-[2,4-bis(butanoylamino)phenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is NDGSECDQDVJABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-3-5-16(22)20-14-8-7-12(9-13(11-19)18(24)25)15(10-14)21-17(23)6-4-2/h7-10H,3-6H2,1-2H3,(H,20,22)(H,21,23)(H,24,25).
What are the key properties of 3-[2,4-bis(butanoylamino)phenyl]-2-cyanoprop-2-enoic acid?
3-[2,4-bis(butanoylamino)phenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 343.38 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis(butanoylamino)phenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 54105226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).