[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate

C20H21N3O4 — CID 132972256

IUPAC[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCC(OC(=O)/C(C#N)=C\c1ccc(N(C)C)cc1)C(=O)NCc1ccco1
InChIInChI=1S/C20H21N3O4/c1-14(19(24)22-13-18-5-4-10-26-18)27-20(25)16(12-21)11-15-6-8-17(9-7-15)23(2)3/h4-11,14H,13H2,1-3H3,(H,22,24)/b16-11-
InChIKeyGYFDMPUSXUGRGN-WJDWOHSUSA-N
MW367.41 g/mol
LogP2.50
Rot. Bonds7

About [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate

[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate (PubChem CID 132972256) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
PubChem CID132972256
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCC(OC(=O)/C(C#N)=C\c1ccc(N(C)C)cc1)C(=O)NCc1ccco1
InChIInChI=1S/C20H21N3O4/c1-14(19(24)22-13-18-5-4-10-26-18)27-20(25)16(12-21)11-15-6-8-17(9-7-15)23(2)3/h4-11,14H,13H2,1-3H3,(H,22,24)/b16-11-
InChIKeyGYFDMPUSXUGRGN-WJDWOHSUSA-N
XLogP2.50
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7990495
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 18227472
(1-methoxy-1-oxopropan-2-yl) (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 16569717
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7990462
2-cyano-N-(furan-2-ylmethyl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 4809578
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate
CID 19196269
[(2R)-1-oxo-1-(propylamino)propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8739617
2-cyano-N-(furan-2-ylmethyl)-3-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide
CID 4617800
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7560131
(Z)-3-(4-butoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 19175664
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187447
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486452

Frequently Asked Questions

What is the IUPAC name of [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The IUPAC name of [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate (CID 132972256) is [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate.
What is the SMILES notation for [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The canonical SMILES for [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate is CC(OC(=O)/C(C#N)=C\c1ccc(N(C)C)cc1)C(=O)NCc1ccco1.
What is the InChIKey of [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The InChIKey is GYFDMPUSXUGRGN-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-14(19(24)22-13-18-5-4-10-26-18)27-20(25)16(12-21)11-15-6-8-17(9-7-15)23(2)3/h4-11,14H,13H2,1-3H3,(H,22,24)/b16-11-.
What are the key properties of [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate has a molecular weight of 367.41 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 132972256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).