(E)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]-N-(2-methoxyethyl)prop-2-enamide

C21H21N3O2 — CID 6523903

IUPAC(E)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]-N-(2-methoxyethyl)prop-2-enamide
SMILESCOCCNC(=O)/C(C#N)=C/c1ccc(N2Cc3ccccc3C2)cc1
InChIInChI=1S/C21H21N3O2/c1-26-11-10-23-21(25)19(13-22)12-16-6-8-20(9-7-16)24-14-17-4-2-3-5-18(17)15-24/h2-9,12H,10-11,14-15H2,1H3,(H,23,25)/b19-12+
InChIKeySKIJGJYMDFSDKD-XDHOZWIPSA-N
MW347.42 g/mol
LogP2.88
Rot. Bonds6

About (E)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]-N-(2-methoxyethyl)prop-2-enamide

(E)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]-N-(2-methoxyethyl)prop-2-enamide (PubChem CID 6523903) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]-N-(2-methoxyethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]-N-(2-methoxyethyl)prop-2-enamide
PubChem CID6523903
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name(E)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]-N-(2-methoxyethyl)prop-2-enamide
SMILESCOCCNC(=O)/C(C#N)=C/c1ccc(N2Cc3ccccc3C2)cc1
InChIInChI=1S/C21H21N3O2/c1-26-11-10-23-21(25)19(13-22)12-16-6-8-20(9-7-16)24-14-17-4-2-3-5-18(17)15-24/h2-9,12H,10-11,14-15H2,1H3,(H,23,25)/b19-12+
InChIKeySKIJGJYMDFSDKD-XDHOZWIPSA-N
XLogP2.88
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]-N-(2-methoxyethyl)prop-2-enamide
CID 2423595
(E)-2-cyano-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19174354
(E)-2-cyano-N-(3-methoxypropyl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 7939516
ethyl (Z)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoate
CID 5400987
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 4-phenylbenzoate
CID 19211149
2-cyano-N-(3-methoxypropyl)-3-(4-methylphenyl)prop-2-enamide
CID 4549023
[4-[2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4164754
(Z)-2-cyano-N-(2-methoxyethyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 146025175
3-(2-bromophenyl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 3437484
(E)-2-cyano-3-(4-cyanophenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 6214109
3-(4-tert-butylphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 3749505
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(2-methoxyethyl)oxamide
CID 16891227

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]-N-(2-methoxyethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]-N-(2-methoxyethyl)prop-2-enamide (CID 6523903) is (E)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]-N-(2-methoxyethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]-N-(2-methoxyethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]-N-(2-methoxyethyl)prop-2-enamide is COCCNC(=O)/C(C#N)=C/c1ccc(N2Cc3ccccc3C2)cc1.
What is the InChIKey of (E)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]-N-(2-methoxyethyl)prop-2-enamide?
The InChIKey is SKIJGJYMDFSDKD-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-26-11-10-23-21(25)19(13-22)12-16-6-8-20(9-7-16)24-14-17-4-2-3-5-18(17)15-24/h2-9,12H,10-11,14-15H2,1H3,(H,23,25)/b19-12+.
What are the key properties of (E)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]-N-(2-methoxyethyl)prop-2-enamide?
(E)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]-N-(2-methoxyethyl)prop-2-enamide has a molecular weight of 347.42 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]-N-(2-methoxyethyl)prop-2-enamide is sourced from PubChem (CID 6523903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).