N-[[4-(1-ethyl-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]prop-2-enamide

C21H22N2O2 — CID 166411170

IUPACN-[[4-(1-ethyl-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(C(=O)N2Cc3ccccc3C2CC)cc1
InChIInChI=1S/C21H22N2O2/c1-3-19-18-8-6-5-7-17(18)14-23(19)21(25)16-11-9-15(10-12-16)13-22-20(24)4-2/h4-12,19H,2-3,13-14H2,1H3,(H,22,24)
InChIKeyAYTSYMUIAQQEAG-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.60
Rot. Bonds5

About N-[[4-(1-ethyl-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]prop-2-enamide

N-[[4-(1-ethyl-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]prop-2-enamide (PubChem CID 166411170) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is N-[[4-(1-ethyl-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[4-(1-ethyl-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]prop-2-enamide
PubChem CID166411170
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC NameN-[[4-(1-ethyl-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(C(=O)N2Cc3ccccc3C2CC)cc1
InChIInChI=1S/C21H22N2O2/c1-3-19-18-8-6-5-7-17(18)14-23(19)21(25)16-11-9-15(10-12-16)13-22-20(24)4-2/h4-12,19H,2-3,13-14H2,1H3,(H,22,24)
InChIKeyAYTSYMUIAQQEAG-UHFFFAOYSA-N
XLogP3.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)phenyl]methyl]prop-2-enamide
CID 166403647
N-[[4-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide
CID 166404769
N-[[4-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]methyl]prop-2-enamide
CID 154861927
N-[[4-(5-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide
CID 166411176
N-[[4-(3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]methyl]prop-2-enamide
CID 166406452
methyl 4-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoate
CID 97027147
N-[[4-(4-oxo-2,3,6,7,8,9,10,10a-octahydropyrimido[1,2-a]azepine-1-carbonyl)phenyl]methyl]prop-2-enamide
CID 166408600
N-[[4-[(4aR,8aS)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-4-carbonyl]phenyl]methyl]prop-2-enamide
CID 166410478
N-[4-(1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]furan-2-carboxamide
CID 86951744
N-[[4-[4-(hydroxymethyl)-4-phenylpiperidine-1-carbonyl]phenyl]methyl]prop-2-enamide
CID 166404584
N-[[4-(4-ethoxy-4-methylpiperidine-1-carbonyl)phenyl]methyl]prop-2-enamide
CID 166404416
N-[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-4-[(prop-2-enoylamino)methyl]benzamide
CID 124628933

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1-ethyl-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[4-(1-ethyl-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]prop-2-enamide (CID 166411170) is N-[[4-(1-ethyl-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[4-(1-ethyl-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[4-(1-ethyl-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccc(C(=O)N2Cc3ccccc3C2CC)cc1.
What is the InChIKey of N-[[4-(1-ethyl-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]prop-2-enamide?
The InChIKey is AYTSYMUIAQQEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-3-19-18-8-6-5-7-17(18)14-23(19)21(25)16-11-9-15(10-12-16)13-22-20(24)4-2/h4-12,19H,2-3,13-14H2,1H3,(H,22,24).
What are the key properties of N-[[4-(1-ethyl-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]prop-2-enamide?
N-[[4-(1-ethyl-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]prop-2-enamide has a molecular weight of 334.42 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1-ethyl-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 166411170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).