N-[(2R,4R)-4-cyano-5-(2,3-dimethylphenyl)-3,5-dioxopentan-2-yl]furan-3-carboxamide

C19H18N2O4 — CID 98139402

IUPACN-[(2R,4R)-4-cyano-5-(2,3-dimethylphenyl)-3,5-dioxopentan-2-yl]furan-3-carboxamide
SMILESCc1cccc(C(=O)[C@@H](C#N)C(=O)[C@@H](C)NC(=O)c2ccoc2)c1C
InChIInChI=1S/C19H18N2O4/c1-11-5-4-6-15(12(11)2)18(23)16(9-20)17(22)13(3)21-19(24)14-7-8-25-10-14/h4-8,10,13,16H,1-3H3,(H,21,24)/t13-,16+/m1/s1
InChIKeyNOIWBCRVTNJNCQ-CJNGLKHVSA-N
MW338.36 g/mol
LogP2.61
Rot. Bonds6

About N-[(2R,4R)-4-cyano-5-(2,3-dimethylphenyl)-3,5-dioxopentan-2-yl]furan-3-carboxamide

N-[(2R,4R)-4-cyano-5-(2,3-dimethylphenyl)-3,5-dioxopentan-2-yl]furan-3-carboxamide (PubChem CID 98139402) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is N-[(2R,4R)-4-cyano-5-(2,3-dimethylphenyl)-3,5-dioxopentan-2-yl]furan-3-carboxamide.

Molecular Properties

Compound NameN-[(2R,4R)-4-cyano-5-(2,3-dimethylphenyl)-3,5-dioxopentan-2-yl]furan-3-carboxamide
PubChem CID98139402
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC NameN-[(2R,4R)-4-cyano-5-(2,3-dimethylphenyl)-3,5-dioxopentan-2-yl]furan-3-carboxamide
SMILESCc1cccc(C(=O)[C@@H](C#N)C(=O)[C@@H](C)NC(=O)c2ccoc2)c1C
InChIInChI=1S/C19H18N2O4/c1-11-5-4-6-15(12(11)2)18(23)16(9-20)17(22)13(3)21-19(24)14-7-8-25-10-14/h4-8,10,13,16H,1-3H3,(H,21,24)/t13-,16+/m1/s1
InChIKeyNOIWBCRVTNJNCQ-CJNGLKHVSA-N
XLogP2.61
TPSA100.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3-oxobutan-2-yl)furan-3-carboxamide
CID 64997031
N-(1-cyanoethyl)-2,3-dimethylbenzamide
CID 61121435
N-[(2S)-1-[[(1R)-1-cyano-3-methylbutyl]amino]-1-oxopropan-2-yl]furan-3-carboxamide
CID 95299394
2-(cyclopropanecarbonyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile
CID 58165874
N-[[4-[(2S)-2-cyano-3-(2,3-dimethylphenyl)-3-oxopropanoyl]phenyl]methyl]acetamide
CID 98139400
2-cyano-3-(furan-3-yl)-3-oxo-N-propylpropanamide
CID 60501413
tert-butyl (2R)-2-(furan-3-carbonylamino)propanoate
CID 81003529
3-(2,3-dimethylphenyl)-3-oxo-2-phenylpropanenitrile
CID 43333825
(2S)-2-[2-(furan-3-carbonylamino)propanoylamino]-3-methylbutanoic acid
CID 119359772
N-[cyano(phenyl)methyl]-2,3-dimethylbenzamide
CID 60659253
1-(2,3-dimethylphenyl)-2-methyl-3-(methylamino)propan-1-one
CID 116586829
3-[2-(furan-3-carbonylamino)propanoyl-methylamino]-2-methylpropanoic acid
CID 119227974

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R)-4-cyano-5-(2,3-dimethylphenyl)-3,5-dioxopentan-2-yl]furan-3-carboxamide?
The IUPAC name of N-[(2R,4R)-4-cyano-5-(2,3-dimethylphenyl)-3,5-dioxopentan-2-yl]furan-3-carboxamide (CID 98139402) is N-[(2R,4R)-4-cyano-5-(2,3-dimethylphenyl)-3,5-dioxopentan-2-yl]furan-3-carboxamide.
What is the SMILES notation for N-[(2R,4R)-4-cyano-5-(2,3-dimethylphenyl)-3,5-dioxopentan-2-yl]furan-3-carboxamide?
The canonical SMILES for N-[(2R,4R)-4-cyano-5-(2,3-dimethylphenyl)-3,5-dioxopentan-2-yl]furan-3-carboxamide is Cc1cccc(C(=O)[C@@H](C#N)C(=O)[C@@H](C)NC(=O)c2ccoc2)c1C.
What is the InChIKey of N-[(2R,4R)-4-cyano-5-(2,3-dimethylphenyl)-3,5-dioxopentan-2-yl]furan-3-carboxamide?
The InChIKey is NOIWBCRVTNJNCQ-CJNGLKHVSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-11-5-4-6-15(12(11)2)18(23)16(9-20)17(22)13(3)21-19(24)14-7-8-25-10-14/h4-8,10,13,16H,1-3H3,(H,21,24)/t13-,16+/m1/s1.
What are the key properties of N-[(2R,4R)-4-cyano-5-(2,3-dimethylphenyl)-3,5-dioxopentan-2-yl]furan-3-carboxamide?
N-[(2R,4R)-4-cyano-5-(2,3-dimethylphenyl)-3,5-dioxopentan-2-yl]furan-3-carboxamide has a molecular weight of 338.36 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R)-4-cyano-5-(2,3-dimethylphenyl)-3,5-dioxopentan-2-yl]furan-3-carboxamide is sourced from PubChem (CID 98139402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).