2-cyano-3-(2,4-dimethylphenyl)-3-oxo-N-(3-propan-2-yloxypropyl)propanamide

C18H24N2O3 — CID 87011767

IUPAC2-cyano-3-(2,4-dimethylphenyl)-3-oxo-N-(3-propan-2-yloxypropyl)propanamide
SMILESCc1ccc(C(=O)C(C#N)C(=O)NCCCOC(C)C)c(C)c1
InChIInChI=1S/C18H24N2O3/c1-12(2)23-9-5-8-20-18(22)16(11-19)17(21)15-7-6-13(3)10-14(15)4/h6-7,10,12,16H,5,8-9H2,1-4H3,(H,20,22)
InChIKeyBRZRYDVQPSVXKB-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.56
Rot. Bonds8

About 2-cyano-3-(2,4-dimethylphenyl)-3-oxo-N-(3-propan-2-yloxypropyl)propanamide

2-cyano-3-(2,4-dimethylphenyl)-3-oxo-N-(3-propan-2-yloxypropyl)propanamide (PubChem CID 87011767) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-cyano-3-(2,4-dimethylphenyl)-3-oxo-N-(3-propan-2-yloxypropyl)propanamide.

Molecular Properties

Compound Name2-cyano-3-(2,4-dimethylphenyl)-3-oxo-N-(3-propan-2-yloxypropyl)propanamide
PubChem CID87011767
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name2-cyano-3-(2,4-dimethylphenyl)-3-oxo-N-(3-propan-2-yloxypropyl)propanamide
SMILESCc1ccc(C(=O)C(C#N)C(=O)NCCCOC(C)C)c(C)c1
InChIInChI=1S/C18H24N2O3/c1-12(2)23-9-5-8-20-18(22)16(11-19)17(21)15-7-6-13(3)10-14(15)4/h6-7,10,12,16H,5,8-9H2,1-4H3,(H,20,22)
InChIKeyBRZRYDVQPSVXKB-UHFFFAOYSA-N
XLogP2.56
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethyl-N-(3-propan-2-yloxypropyl)benzamide
CID 56920695
2-cyano-3-(2,4-dimethylphenyl)-N-(3-methoxyphenyl)-3-oxopropanamide
CID 87011877
2-cyano-3-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)-3-oxopropanamide
CID 87012140
4-methyl-N-(3-propan-2-yloxypropyl)benzamide
CID 58973544
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-propan-2-yloxypropyl)propanamide
CID 19061986
1-(2,4-dimethylphenyl)-2-(3-methoxypropylamino)propan-1-one
CID 82100519
2,4,5-trimethyl-N-(3-propan-2-yloxypropyl)benzamide
CID 100709096
(2S,5S)-2-cyano-5-(2-fluorophenyl)-3-oxo-N-(3-propan-2-yloxypropyl)hexanamide
CID 98130558
2-cyano-3-methyl-N-(3-propan-2-yloxypropyl)butanamide
CID 107856882
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111246643
(2R)-2-(5-methyl-2-propan-2-ylphenoxy)-N-(3-propan-2-yloxypropyl)propanamide
CID 94180255
(2R)-2-(3,4-dimethylphenoxy)-N-(3-propan-2-yloxypropyl)propanamide
CID 9180877

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(2,4-dimethylphenyl)-3-oxo-N-(3-propan-2-yloxypropyl)propanamide?
The IUPAC name of 2-cyano-3-(2,4-dimethylphenyl)-3-oxo-N-(3-propan-2-yloxypropyl)propanamide (CID 87011767) is 2-cyano-3-(2,4-dimethylphenyl)-3-oxo-N-(3-propan-2-yloxypropyl)propanamide.
What is the SMILES notation for 2-cyano-3-(2,4-dimethylphenyl)-3-oxo-N-(3-propan-2-yloxypropyl)propanamide?
The canonical SMILES for 2-cyano-3-(2,4-dimethylphenyl)-3-oxo-N-(3-propan-2-yloxypropyl)propanamide is Cc1ccc(C(=O)C(C#N)C(=O)NCCCOC(C)C)c(C)c1.
What is the InChIKey of 2-cyano-3-(2,4-dimethylphenyl)-3-oxo-N-(3-propan-2-yloxypropyl)propanamide?
The InChIKey is BRZRYDVQPSVXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-12(2)23-9-5-8-20-18(22)16(11-19)17(21)15-7-6-13(3)10-14(15)4/h6-7,10,12,16H,5,8-9H2,1-4H3,(H,20,22).
What are the key properties of 2-cyano-3-(2,4-dimethylphenyl)-3-oxo-N-(3-propan-2-yloxypropyl)propanamide?
2-cyano-3-(2,4-dimethylphenyl)-3-oxo-N-(3-propan-2-yloxypropyl)propanamide has a molecular weight of 316.40 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(2,4-dimethylphenyl)-3-oxo-N-(3-propan-2-yloxypropyl)propanamide is sourced from PubChem (CID 87011767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).