N-[(4E)-4-ethylidene-1,3-dioxoisoquinolin-6-yl]-3-phenylpropanamide

C20H18N2O3 — CID 70790656

IUPACN-[(4E)-4-ethylidene-1,3-dioxoisoquinolin-6-yl]-3-phenylpropanamide
SMILESC/C=C1/C(=O)NC(=O)c2ccc(NC(=O)CCc3ccccc3)cc21
InChIInChI=1S/C20H18N2O3/c1-2-15-17-12-14(9-10-16(17)20(25)22-19(15)24)21-18(23)11-8-13-6-4-3-5-7-13/h2-7,9-10,12H,8,11H2,1H3,(H,21,23)(H,22,24,25)/b15-2+
InChIKeyLAHNMMJBKQOWAQ-RSSMCMFDSA-N
MW334.38 g/mol
LogP2.93
Rot. Bonds4

About N-[(4E)-4-ethylidene-1,3-dioxoisoquinolin-6-yl]-3-phenylpropanamide

N-[(4E)-4-ethylidene-1,3-dioxoisoquinolin-6-yl]-3-phenylpropanamide (PubChem CID 70790656) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is N-[(4E)-4-ethylidene-1,3-dioxoisoquinolin-6-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(4E)-4-ethylidene-1,3-dioxoisoquinolin-6-yl]-3-phenylpropanamide
PubChem CID70790656
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC NameN-[(4E)-4-ethylidene-1,3-dioxoisoquinolin-6-yl]-3-phenylpropanamide
SMILESC/C=C1/C(=O)NC(=O)c2ccc(NC(=O)CCc3ccccc3)cc21
InChIInChI=1S/C20H18N2O3/c1-2-15-17-12-14(9-10-16(17)20(25)22-19(15)24)21-18(23)11-8-13-6-4-3-5-7-13/h2-7,9-10,12H,8,11H2,1H3,(H,21,23)(H,22,24,25)/b15-2+
InChIKeyLAHNMMJBKQOWAQ-RSSMCMFDSA-N
XLogP2.93
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[4-(3-phenylpropanoylamino)phenyl]pentanediamide
CID 17233797
3-[[4-amino-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-dioxoisoindol-5-yl)propanamide
CID 17047473
N-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]-3-(4-methoxyphenyl)propanamide
CID 17342338
N-(4-methylphenyl)-3-phenylpropanamide
CID 778861
N-(1,3-dioxoisoindol-5-yl)-2-phenoxyacetamide
CID 881938
N-[4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]acetamide
CID 68690731
N-(3-fluoro-4-methylphenyl)-3-phenylpropanamide
CID 668304
N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-phenylpropanamide
CID 169327797
5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoic acid
CID 17222888
N-(6-oxo-1H-pyridin-3-yl)-3-phenylpropanamide
CID 110724889
3-phenyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide
CID 17233492
N-(4-hydroxyphenyl)-3-phenylpropanamide
CID 836055

Frequently Asked Questions

What is the IUPAC name of N-[(4E)-4-ethylidene-1,3-dioxoisoquinolin-6-yl]-3-phenylpropanamide?
The IUPAC name of N-[(4E)-4-ethylidene-1,3-dioxoisoquinolin-6-yl]-3-phenylpropanamide (CID 70790656) is N-[(4E)-4-ethylidene-1,3-dioxoisoquinolin-6-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[(4E)-4-ethylidene-1,3-dioxoisoquinolin-6-yl]-3-phenylpropanamide?
The canonical SMILES for N-[(4E)-4-ethylidene-1,3-dioxoisoquinolin-6-yl]-3-phenylpropanamide is C/C=C1/C(=O)NC(=O)c2ccc(NC(=O)CCc3ccccc3)cc21.
What is the InChIKey of N-[(4E)-4-ethylidene-1,3-dioxoisoquinolin-6-yl]-3-phenylpropanamide?
The InChIKey is LAHNMMJBKQOWAQ-RSSMCMFDSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-2-15-17-12-14(9-10-16(17)20(25)22-19(15)24)21-18(23)11-8-13-6-4-3-5-7-13/h2-7,9-10,12H,8,11H2,1H3,(H,21,23)(H,22,24,25)/b15-2+.
What are the key properties of N-[(4E)-4-ethylidene-1,3-dioxoisoquinolin-6-yl]-3-phenylpropanamide?
N-[(4E)-4-ethylidene-1,3-dioxoisoquinolin-6-yl]-3-phenylpropanamide has a molecular weight of 334.38 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4E)-4-ethylidene-1,3-dioxoisoquinolin-6-yl]-3-phenylpropanamide is sourced from PubChem (CID 70790656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).