2-cyano-3-(furan-2-yl)-N-[6-[[3-(furan-2-yl)-2-isocyanoprop-2-enoyl]amino]hexyl]prop-2-enamide

C22H22N4O4 — CID 72660889

IUPAC2-cyano-3-(furan-2-yl)-N-[6-[[3-(furan-2-yl)-2-isocyanoprop-2-enoyl]amino]hexyl]prop-2-enamide
SMILES[C-]#[N+]C(=Cc1ccco1)C(=O)NCCCCCCNC(=O)C(C#N)=Cc1ccco1
InChIInChI=1S/C22H22N4O4/c1-24-20(15-19-9-7-13-30-19)22(28)26-11-5-3-2-4-10-25-21(27)17(16-23)14-18-8-6-12-29-18/h6-9,12-15H,2-5,10-11H2,(H,25,27)(H,26,28)
InChIKeyGFIASIXLTMCKIV-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.53
Rot. Bonds11

About 2-cyano-3-(furan-2-yl)-N-[6-[[3-(furan-2-yl)-2-isocyanoprop-2-enoyl]amino]hexyl]prop-2-enamide

2-cyano-3-(furan-2-yl)-N-[6-[[3-(furan-2-yl)-2-isocyanoprop-2-enoyl]amino]hexyl]prop-2-enamide (PubChem CID 72660889) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-cyano-3-(furan-2-yl)-N-[6-[[3-(furan-2-yl)-2-isocyanoprop-2-enoyl]amino]hexyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(furan-2-yl)-N-[6-[[3-(furan-2-yl)-2-isocyanoprop-2-enoyl]amino]hexyl]prop-2-enamide
PubChem CID72660889
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name2-cyano-3-(furan-2-yl)-N-[6-[[3-(furan-2-yl)-2-isocyanoprop-2-enoyl]amino]hexyl]prop-2-enamide
SMILES[C-]#[N+]C(=Cc1ccco1)C(=O)NCCCCCCNC(=O)C(C#N)=Cc1ccco1
InChIInChI=1S/C22H22N4O4/c1-24-20(15-19-9-7-13-30-19)22(28)26-11-5-3-2-4-10-25-21(27)17(16-23)14-18-8-6-12-29-18/h6-9,12-15H,2-5,10-11H2,(H,25,27)(H,26,28)
InChIKeyGFIASIXLTMCKIV-UHFFFAOYSA-N
XLogP3.53
TPSA112.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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

(E)-2-cyano-3-(furan-2-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 787977
methyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5467940
2-cyano-3-(furan-2-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide
CID 111447916
(E)-2-cyano-3-(furan-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 40527924
(Z)-2-cyano-3-(furan-2-yl)-N-(2-hydroxy-2,3-dimethylpentyl)prop-2-enamide
CID 132969320
(Z)-2-cyano-3-(furan-2-yl)-N-[(2S,3R)-2-hydroxy-2,3-dimethylpentyl]prop-2-enamide
CID 95986991
(E)-2-cyano-3-(furan-2-yl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 954076
(E)-3-(2-bromophenyl)-2-cyano-N-octylprop-2-enamide
CID 2360376
(E)-2-cyano-3-(furan-2-yl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide
CID 111520092
(E)-2-cyano-N-cycloheptyl-3-(furan-2-yl)prop-2-enamide
CID 840729
2-cyano-N-(2-fluorophenyl)-3-(furan-2-yl)prop-2-enamide
CID 842183
(E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3-hydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3-hydroxyphenyl)prop-2-enamide
CID 11362775

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(furan-2-yl)-N-[6-[[3-(furan-2-yl)-2-isocyanoprop-2-enoyl]amino]hexyl]prop-2-enamide?
The IUPAC name of 2-cyano-3-(furan-2-yl)-N-[6-[[3-(furan-2-yl)-2-isocyanoprop-2-enoyl]amino]hexyl]prop-2-enamide (CID 72660889) is 2-cyano-3-(furan-2-yl)-N-[6-[[3-(furan-2-yl)-2-isocyanoprop-2-enoyl]amino]hexyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(furan-2-yl)-N-[6-[[3-(furan-2-yl)-2-isocyanoprop-2-enoyl]amino]hexyl]prop-2-enamide?
The canonical SMILES for 2-cyano-3-(furan-2-yl)-N-[6-[[3-(furan-2-yl)-2-isocyanoprop-2-enoyl]amino]hexyl]prop-2-enamide is [C-]#[N+]C(=Cc1ccco1)C(=O)NCCCCCCNC(=O)C(C#N)=Cc1ccco1.
What is the InChIKey of 2-cyano-3-(furan-2-yl)-N-[6-[[3-(furan-2-yl)-2-isocyanoprop-2-enoyl]amino]hexyl]prop-2-enamide?
The InChIKey is GFIASIXLTMCKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-24-20(15-19-9-7-13-30-19)22(28)26-11-5-3-2-4-10-25-21(27)17(16-23)14-18-8-6-12-29-18/h6-9,12-15H,2-5,10-11H2,(H,25,27)(H,26,28).
What are the key properties of 2-cyano-3-(furan-2-yl)-N-[6-[[3-(furan-2-yl)-2-isocyanoprop-2-enoyl]amino]hexyl]prop-2-enamide?
2-cyano-3-(furan-2-yl)-N-[6-[[3-(furan-2-yl)-2-isocyanoprop-2-enoyl]amino]hexyl]prop-2-enamide has a molecular weight of 406.44 g/mol, XLogP of 3.53, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(furan-2-yl)-N-[6-[[3-(furan-2-yl)-2-isocyanoprop-2-enoyl]amino]hexyl]prop-2-enamide is sourced from PubChem (CID 72660889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).