3-(3-bromoanilino)-N-butanoyl-2-cyanoprop-2-enamide

C14H14BrN3O2 — CID 4667950

IUPAC3-(3-bromoanilino)-N-butanoyl-2-cyanoprop-2-enamide
SMILESCCCC(=O)NC(=O)C(C#N)=CNc1cccc(Br)c1
InChIInChI=1S/C14H14BrN3O2/c1-2-4-13(19)18-14(20)10(8-16)9-17-12-6-3-5-11(15)7-12/h3,5-7,9,17H,2,4H2,1H3,(H,18,19,20)
InChIKeyFWXGGGHCWWTZSI-UHFFFAOYSA-N
MW336.19 g/mol
LogP2.71
Rot. Bonds5

About 3-(3-bromoanilino)-N-butanoyl-2-cyanoprop-2-enamide

3-(3-bromoanilino)-N-butanoyl-2-cyanoprop-2-enamide (PubChem CID 4667950) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is 3-(3-bromoanilino)-N-butanoyl-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name3-(3-bromoanilino)-N-butanoyl-2-cyanoprop-2-enamide
PubChem CID4667950
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC Name3-(3-bromoanilino)-N-butanoyl-2-cyanoprop-2-enamide
SMILESCCCC(=O)NC(=O)C(C#N)=CNc1cccc(Br)c1
InChIInChI=1S/C14H14BrN3O2/c1-2-4-13(19)18-14(20)10(8-16)9-17-12-6-3-5-11(15)7-12/h3,5-7,9,17H,2,4H2,1H3,(H,18,19,20)
InChIKeyFWXGGGHCWWTZSI-UHFFFAOYSA-N
XLogP2.71
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 52.71
H-Bond Donors ≤ 52
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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Related Compounds

(Z)-3-(3-bromoanilino)-2-cyano-N-propylprop-2-enamide
CID 108820383
(E)-N-butanoyl-3-(4-chloroanilino)-2-cyanoprop-2-enamide
CID 16740259
(Z)-N-butanoyl-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enamide
CID 99899313
(Z)-2-cyano-3-(3-methylanilino)-N-(2-phenylacetyl)prop-2-enamide
CID 99902767
(Z)-3-(3-bromoanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850867
(Z)-3-(3-bromoanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839732
butyl 2-[[(Z)-3-(3-bromoanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108856079
(Z)-3-(3-bromoanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108821129
(Z)-3-(3-bromoanilino)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863478
(Z)-N-acetyl-3-(3-acetylanilino)-2-cyanoprop-2-enamide
CID 98698649
(Z)-3-(3-bromoanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848256
(Z)-N-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108833823

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromoanilino)-N-butanoyl-2-cyanoprop-2-enamide?
The IUPAC name of 3-(3-bromoanilino)-N-butanoyl-2-cyanoprop-2-enamide (CID 4667950) is 3-(3-bromoanilino)-N-butanoyl-2-cyanoprop-2-enamide.
What is the SMILES notation for 3-(3-bromoanilino)-N-butanoyl-2-cyanoprop-2-enamide?
The canonical SMILES for 3-(3-bromoanilino)-N-butanoyl-2-cyanoprop-2-enamide is CCCC(=O)NC(=O)C(C#N)=CNc1cccc(Br)c1.
What is the InChIKey of 3-(3-bromoanilino)-N-butanoyl-2-cyanoprop-2-enamide?
The InChIKey is FWXGGGHCWWTZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c1-2-4-13(19)18-14(20)10(8-16)9-17-12-6-3-5-11(15)7-12/h3,5-7,9,17H,2,4H2,1H3,(H,18,19,20).
What are the key properties of 3-(3-bromoanilino)-N-butanoyl-2-cyanoprop-2-enamide?
3-(3-bromoanilino)-N-butanoyl-2-cyanoprop-2-enamide has a molecular weight of 336.19 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromoanilino)-N-butanoyl-2-cyanoprop-2-enamide is sourced from PubChem (CID 4667950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).