N-[3-[2-[(4-cyanophenyl)methyl-cyclopropylamino]-2-oxoethyl]phenyl]prop-2-enamide

C22H21N3O2 — CID 166421754

IUPACN-[3-[2-[(4-cyanophenyl)methyl-cyclopropylamino]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CC(=O)N(Cc2ccc(C#N)cc2)C2CC2)c1
InChIInChI=1S/C22H21N3O2/c1-2-21(26)24-19-5-3-4-18(12-19)13-22(27)25(20-10-11-20)15-17-8-6-16(14-23)7-9-17/h2-9,12,20H,1,10-11,13,15H2,(H,24,26)
InChIKeyGXCMOHPEPHWGLY-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.42
Rot. Bonds7

About N-[3-[2-[(4-cyanophenyl)methyl-cyclopropylamino]-2-oxoethyl]phenyl]prop-2-enamide

N-[3-[2-[(4-cyanophenyl)methyl-cyclopropylamino]-2-oxoethyl]phenyl]prop-2-enamide (PubChem CID 166421754) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is N-[3-[2-[(4-cyanophenyl)methyl-cyclopropylamino]-2-oxoethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[(4-cyanophenyl)methyl-cyclopropylamino]-2-oxoethyl]phenyl]prop-2-enamide
PubChem CID166421754
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC NameN-[3-[2-[(4-cyanophenyl)methyl-cyclopropylamino]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CC(=O)N(Cc2ccc(C#N)cc2)C2CC2)c1
InChIInChI=1S/C22H21N3O2/c1-2-21(26)24-19-5-3-4-18(12-19)13-22(27)25(20-10-11-20)15-17-8-6-16(14-23)7-9-17/h2-9,12,20H,1,10-11,13,15H2,(H,24,26)
InChIKeyGXCMOHPEPHWGLY-UHFFFAOYSA-N
XLogP3.42
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-[cyclopentyl(propyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420336
N-[3-[2-[butyl-[(3-cyanophenyl)methyl]amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421623
N-[3-[2-[2,2-difluoroethyl(oxetan-3-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421652
N-cyclopropyl-N-[(4-ethylphenyl)methyl]-3-[4-(prop-2-enoylamino)phenyl]propanamide
CID 166421893
N-[3-[2-[2,3-dihydro-1H-inden-1-yl(methyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421738
N-benzyl-N-cyclopropyl-2-(3-hydroxyphenyl)acetamide
CID 71935827
N-[3-[2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420345
N-[3-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]-2-bromobenzamide
CID 23768602
N-cyclopropyl-3-(prop-2-enoylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 167874796
2-(4-cyanophenyl)-N-cyclopropyl-N-(3-methylbutyl)acetamide
CID 78990662
tert-butyl 2-[acetyl-[1-[2-[3-(prop-2-enoylamino)phenyl]acetyl]azepan-4-yl]amino]acetate
CID 166421636
N-[3-(cyclohexylsulfinylmethyl)phenyl]prop-2-enamide
CID 166405123

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(4-cyanophenyl)methyl-cyclopropylamino]-2-oxoethyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[(4-cyanophenyl)methyl-cyclopropylamino]-2-oxoethyl]phenyl]prop-2-enamide (CID 166421754) is N-[3-[2-[(4-cyanophenyl)methyl-cyclopropylamino]-2-oxoethyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[(4-cyanophenyl)methyl-cyclopropylamino]-2-oxoethyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[(4-cyanophenyl)methyl-cyclopropylamino]-2-oxoethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CC(=O)N(Cc2ccc(C#N)cc2)C2CC2)c1.
What is the InChIKey of N-[3-[2-[(4-cyanophenyl)methyl-cyclopropylamino]-2-oxoethyl]phenyl]prop-2-enamide?
The InChIKey is GXCMOHPEPHWGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-2-21(26)24-19-5-3-4-18(12-19)13-22(27)25(20-10-11-20)15-17-8-6-16(14-23)7-9-17/h2-9,12,20H,1,10-11,13,15H2,(H,24,26).
What are the key properties of N-[3-[2-[(4-cyanophenyl)methyl-cyclopropylamino]-2-oxoethyl]phenyl]prop-2-enamide?
N-[3-[2-[(4-cyanophenyl)methyl-cyclopropylamino]-2-oxoethyl]phenyl]prop-2-enamide has a molecular weight of 359.43 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(4-cyanophenyl)methyl-cyclopropylamino]-2-oxoethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166421754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).