N-[2-(2-bromoanilino)-2-oxoethyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-methylpropanamide

C19H20BrN3O4 — CID 55616700

IUPACN-[2-(2-bromoanilino)-2-oxoethyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-methylpropanamide
SMILESCN(CC(=O)Nc1ccccc1Br)C(=O)CCNC(=O)/C=C/c1ccco1
InChIInChI=1S/C19H20BrN3O4/c1-23(13-18(25)22-16-7-3-2-6-15(16)20)19(26)10-11-21-17(24)9-8-14-5-4-12-27-14/h2-9,12H,10-11,13H2,1H3,(H,21,24)(H,22,25)/b9-8+
InChIKeyWPSWLASCMFYNJE-CMDGGOBGSA-N
MW434.29 g/mol
LogP2.66
Rot. Bonds8

About N-[2-(2-bromoanilino)-2-oxoethyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-methylpropanamide

N-[2-(2-bromoanilino)-2-oxoethyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-methylpropanamide (PubChem CID 55616700) has the molecular formula C19H20BrN3O4 and a molecular weight of 434.29 g/mol. Its IUPAC name is N-[2-(2-bromoanilino)-2-oxoethyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-methylpropanamide.

Molecular Properties

Compound NameN-[2-(2-bromoanilino)-2-oxoethyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-methylpropanamide
PubChem CID55616700
Molecular FormulaC19H20BrN3O4
Molecular Weight434.29 g/mol
Exact Mass433.06
IUPAC NameN-[2-(2-bromoanilino)-2-oxoethyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-methylpropanamide
SMILESCN(CC(=O)Nc1ccccc1Br)C(=O)CCNC(=O)/C=C/c1ccco1
InChIInChI=1S/C19H20BrN3O4/c1-23(13-18(25)22-16-7-3-2-6-15(16)20)19(26)10-11-21-17(24)9-8-14-5-4-12-27-14/h2-9,12H,10-11,13H2,1H3,(H,21,24)(H,22,25)/b9-8+
InChIKeyWPSWLASCMFYNJE-CMDGGOBGSA-N
XLogP2.66
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-bromoanilino)-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide
CID 4820792
N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylpentanamide
CID 27800739
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanamide
CID 55628715
(E)-N-[2-(2-ethylanilino)-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide
CID 8699004
(E)-3-(furan-2-yl)-N-naphthalen-1-ylprop-2-enamide
CID 964287
N-[2-(2-bromoanilino)-2-oxoethyl]-N,2-dimethylpropanamide
CID 47097234
6-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-methylhexanamide
CID 59509588
(E)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide
CID 25493927
(E)-3-(furan-2-yl)-N-(2-phenylethyl)prop-2-enamide
CID 790283
N-ethyl-4-[3-[3-(furan-2-yl)prop-2-enoylamino]propanoylamino]benzamide
CID 55802124
(E)-3-(furan-2-yl)-N-(3-hydroxypropyl)prop-2-enamide
CID 43389898
5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid
CID 62033778

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoanilino)-2-oxoethyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-methylpropanamide?
The IUPAC name of N-[2-(2-bromoanilino)-2-oxoethyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-methylpropanamide (CID 55616700) is N-[2-(2-bromoanilino)-2-oxoethyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-methylpropanamide.
What is the SMILES notation for N-[2-(2-bromoanilino)-2-oxoethyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-methylpropanamide?
The canonical SMILES for N-[2-(2-bromoanilino)-2-oxoethyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-methylpropanamide is CN(CC(=O)Nc1ccccc1Br)C(=O)CCNC(=O)/C=C/c1ccco1.
What is the InChIKey of N-[2-(2-bromoanilino)-2-oxoethyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-methylpropanamide?
The InChIKey is WPSWLASCMFYNJE-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H20BrN3O4/c1-23(13-18(25)22-16-7-3-2-6-15(16)20)19(26)10-11-21-17(24)9-8-14-5-4-12-27-14/h2-9,12H,10-11,13H2,1H3,(H,21,24)(H,22,25)/b9-8+.
What are the key properties of N-[2-(2-bromoanilino)-2-oxoethyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-methylpropanamide?
N-[2-(2-bromoanilino)-2-oxoethyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-methylpropanamide has a molecular weight of 434.29 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoanilino)-2-oxoethyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-methylpropanamide is sourced from PubChem (CID 55616700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).