N-(cyanomethyl)-N-cyclopropyl-4-(4-ethoxyphenyl)-4-oxobutanamide

C17H20N2O3 — CID 51093375

IUPACN-(cyanomethyl)-N-cyclopropyl-4-(4-ethoxyphenyl)-4-oxobutanamide
SMILESCCOc1ccc(C(=O)CCC(=O)N(CC#N)C2CC2)cc1
InChIInChI=1S/C17H20N2O3/c1-2-22-15-7-3-13(4-8-15)16(20)9-10-17(21)19(12-11-18)14-5-6-14/h3-4,7-8,14H,2,5-6,9-10,12H2,1H3
InChIKeyCYIXJKUTFYHPIP-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.56
Rot. Bonds8

About N-(cyanomethyl)-N-cyclopropyl-4-(4-ethoxyphenyl)-4-oxobutanamide

N-(cyanomethyl)-N-cyclopropyl-4-(4-ethoxyphenyl)-4-oxobutanamide (PubChem CID 51093375) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is N-(cyanomethyl)-N-cyclopropyl-4-(4-ethoxyphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-cyclopropyl-4-(4-ethoxyphenyl)-4-oxobutanamide
PubChem CID51093375
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC NameN-(cyanomethyl)-N-cyclopropyl-4-(4-ethoxyphenyl)-4-oxobutanamide
SMILESCCOc1ccc(C(=O)CCC(=O)N(CC#N)C2CC2)cc1
InChIInChI=1S/C17H20N2O3/c1-2-22-15-7-3-13(4-8-15)16(20)9-10-17(21)19(12-11-18)14-5-6-14/h3-4,7-8,14H,2,5-6,9-10,12H2,1H3
InChIKeyCYIXJKUTFYHPIP-UHFFFAOYSA-N
XLogP2.56
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N,N-bis(cyanomethyl)-4-ethoxybenzamide
CID 710517
1,8-bis(4-ethoxyphenyl)octane-1,8-dione
CID 3098381
1-(4-ethoxyphenyl)-4-(methylamino)butan-1-one
CID 116555513
4-(4-ethoxyphenyl)-N-methyl-4-oxobutanamide
CID 78781257
4-ethoxy-1-(4-ethoxyphenyl)butan-1-one
CID 105093941
1-(4-ethoxyphenyl)-3-(methylamino)propan-1-one
CID 3072558
1-(4-ethoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione
CID 126061913
3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)propan-1-one
CID 6947222
N-(cyanomethyl)-N-cyclopropyl-4-(trifluoromethoxy)benzamide
CID 51093391
1-(4-aminopiperidin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione;hydrochloride
CID 119376549
1-(4-ethoxyphenyl)dodecan-1-one
CID 146006535
N,N-dicyclohexyl-4-ethoxybenzamide
CID 4227580

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-cyclopropyl-4-(4-ethoxyphenyl)-4-oxobutanamide?
The IUPAC name of N-(cyanomethyl)-N-cyclopropyl-4-(4-ethoxyphenyl)-4-oxobutanamide (CID 51093375) is N-(cyanomethyl)-N-cyclopropyl-4-(4-ethoxyphenyl)-4-oxobutanamide.
What is the SMILES notation for N-(cyanomethyl)-N-cyclopropyl-4-(4-ethoxyphenyl)-4-oxobutanamide?
The canonical SMILES for N-(cyanomethyl)-N-cyclopropyl-4-(4-ethoxyphenyl)-4-oxobutanamide is CCOc1ccc(C(=O)CCC(=O)N(CC#N)C2CC2)cc1.
What is the InChIKey of N-(cyanomethyl)-N-cyclopropyl-4-(4-ethoxyphenyl)-4-oxobutanamide?
The InChIKey is CYIXJKUTFYHPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-2-22-15-7-3-13(4-8-15)16(20)9-10-17(21)19(12-11-18)14-5-6-14/h3-4,7-8,14H,2,5-6,9-10,12H2,1H3.
What are the key properties of N-(cyanomethyl)-N-cyclopropyl-4-(4-ethoxyphenyl)-4-oxobutanamide?
N-(cyanomethyl)-N-cyclopropyl-4-(4-ethoxyphenyl)-4-oxobutanamide has a molecular weight of 300.36 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-cyclopropyl-4-(4-ethoxyphenyl)-4-oxobutanamide is sourced from PubChem (CID 51093375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).