4-[[(E)-2-cyano-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide

C21H21N3O3 — CID 9247639

IUPAC4-[[(E)-2-cyano-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide
SMILESC[C@@H]1C[C@@H]1c1ccc(/C=C(\C#N)C(=O)Nc2ccc(C(=O)N(C)C)cc2)o1
InChIInChI=1S/C21H21N3O3/c1-13-10-18(13)19-9-8-17(27-19)11-15(12-22)20(25)23-16-6-4-14(5-7-16)21(26)24(2)3/h4-9,11,13,18H,10H2,1-3H3,(H,23,25)/b15-11+/t13-,18+/m1/s1
InChIKeyYASILVDLTITUMF-BJWRELSSSA-N
MW363.42 g/mol
LogP3.65
Rot. Bonds5

About 4-[[(E)-2-cyano-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide

4-[[(E)-2-cyano-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide (PubChem CID 9247639) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-[[(E)-2-cyano-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[(E)-2-cyano-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide
PubChem CID9247639
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name4-[[(E)-2-cyano-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide
SMILESC[C@@H]1C[C@@H]1c1ccc(/C=C(\C#N)C(=O)Nc2ccc(C(=O)N(C)C)cc2)o1
InChIInChI=1S/C21H21N3O3/c1-13-10-18(13)19-9-8-17(27-19)11-15(12-22)20(25)23-16-6-4-14(5-7-16)21(26)24(2)3/h4-9,11,13,18H,10H2,1-3H3,(H,23,25)/b15-11+/t13-,18+/m1/s1
InChIKeyYASILVDLTITUMF-BJWRELSSSA-N
XLogP3.65
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.65
H-Bond Donors ≤ 51
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

(E)-2-cyano-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]-N-(4-methylphenyl)prop-2-enamide
CID 9247310
(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247729
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247277
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247276
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247297
(E)-2-cyano-N-cyclopropyl-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247343
(E)-2-cyano-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247241
(E)-2-cyano-N-cyclohexyl-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247292
(E)-2-cyano-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 9247455
(E)-2-cyano-N-(2-ethoxyphenyl)-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247461
(E)-2-cyano-3-[5-(2-methylcyclopropyl)furan-2-yl]-N-(1-phenylethyl)prop-2-enamide
CID 166404368
N,N-dimethyl-4-[[2-[methyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]acetyl]amino]benzamide
CID 17403292

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-2-cyano-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[(E)-2-cyano-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide (CID 9247639) is 4-[[(E)-2-cyano-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[(E)-2-cyano-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[(E)-2-cyano-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide is C[C@@H]1C[C@@H]1c1ccc(/C=C(\C#N)C(=O)Nc2ccc(C(=O)N(C)C)cc2)o1.
What is the InChIKey of 4-[[(E)-2-cyano-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide?
The InChIKey is YASILVDLTITUMF-BJWRELSSSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-13-10-18(13)19-9-8-17(27-19)11-15(12-22)20(25)23-16-6-4-14(5-7-16)21(26)24(2)3/h4-9,11,13,18H,10H2,1-3H3,(H,23,25)/b15-11+/t13-,18+/m1/s1.
What are the key properties of 4-[[(E)-2-cyano-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide?
4-[[(E)-2-cyano-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide has a molecular weight of 363.42 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-2-cyano-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 9247639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).