2-cyano-3-cyclopropyl-N-(4-methylphenyl)-3-oxopropanamide

C14H14N2O2 — CID 47275544

IUPAC2-cyano-3-cyclopropyl-N-(4-methylphenyl)-3-oxopropanamide
SMILESCc1ccc(NC(=O)C(C#N)C(=O)C2CC2)cc1
InChIInChI=1S/C14H14N2O2/c1-9-2-6-11(7-3-9)16-14(18)12(8-15)13(17)10-4-5-10/h2-3,6-7,10,12H,4-5H2,1H3,(H,16,18)
InChIKeyYFDCKORXPDAUIO-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.05
Rot. Bonds4

About 2-cyano-3-cyclopropyl-N-(4-methylphenyl)-3-oxopropanamide

2-cyano-3-cyclopropyl-N-(4-methylphenyl)-3-oxopropanamide (PubChem CID 47275544) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-cyano-3-cyclopropyl-N-(4-methylphenyl)-3-oxopropanamide.

Molecular Properties

Compound Name2-cyano-3-cyclopropyl-N-(4-methylphenyl)-3-oxopropanamide
PubChem CID47275544
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name2-cyano-3-cyclopropyl-N-(4-methylphenyl)-3-oxopropanamide
SMILESCc1ccc(NC(=O)C(C#N)C(=O)C2CC2)cc1
InChIInChI=1S/C14H14N2O2/c1-9-2-6-11(7-3-9)16-14(18)12(8-15)13(17)10-4-5-10/h2-3,6-7,10,12H,4-5H2,1H3,(H,16,18)
InChIKeyYFDCKORXPDAUIO-UHFFFAOYSA-N
XLogP2.05
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-cyclopropyl-3-oxopropanamide
CID 54399848
2-cyano-3-cyclopentyl-N-(3-methylphenyl)-3-oxopropanamide
CID 47275634
(2S)-2-cyano-3-cyclopentyl-N-[4-(difluoromethylsulfanyl)phenyl]-3-oxopropanamide
CID 98431547
3-cyano-2-methyl-N-(4-methylphenyl)propanamide
CID 82112482
N-[4-[[2-amino-2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropanecarboxamide
CID 120666920
2-cyano-3-(2,2-dichlorocyclopropyl)-N-(4-methoxyphenyl)-3-oxopropanamide
CID 78895490
2-(cyclopropylamino)-N-(4-methylphenyl)propanamide
CID 60638669
2-cyano-N-(4-fluorophenyl)-3-oxopentanamide
CID 54427068
N-(4-tert-butylphenyl)-2-cyano-3-oxobutanamide
CID 54416588
2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-[(1R,3R)-3-phenylcyclopentyl]propanamide
CID 126822393
2-cyano-3-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)-3-oxopropanamide
CID 87012140
(2R)-2-cyano-3-[(1R)-cyclohex-3-en-1-yl]-N-(3-methoxyphenyl)-3-oxopropanamide
CID 98449969

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-cyclopropyl-N-(4-methylphenyl)-3-oxopropanamide?
The IUPAC name of 2-cyano-3-cyclopropyl-N-(4-methylphenyl)-3-oxopropanamide (CID 47275544) is 2-cyano-3-cyclopropyl-N-(4-methylphenyl)-3-oxopropanamide.
What is the SMILES notation for 2-cyano-3-cyclopropyl-N-(4-methylphenyl)-3-oxopropanamide?
The canonical SMILES for 2-cyano-3-cyclopropyl-N-(4-methylphenyl)-3-oxopropanamide is Cc1ccc(NC(=O)C(C#N)C(=O)C2CC2)cc1.
What is the InChIKey of 2-cyano-3-cyclopropyl-N-(4-methylphenyl)-3-oxopropanamide?
The InChIKey is YFDCKORXPDAUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-9-2-6-11(7-3-9)16-14(18)12(8-15)13(17)10-4-5-10/h2-3,6-7,10,12H,4-5H2,1H3,(H,16,18).
What are the key properties of 2-cyano-3-cyclopropyl-N-(4-methylphenyl)-3-oxopropanamide?
2-cyano-3-cyclopropyl-N-(4-methylphenyl)-3-oxopropanamide has a molecular weight of 242.28 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-cyclopropyl-N-(4-methylphenyl)-3-oxopropanamide is sourced from PubChem (CID 47275544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).