2-[3H-isoindol-1-yl(methyl)amino]ethyl (E)-3-phenylprop-2-enoate

C20H20N2O2 — CID 58727055

IUPAC2-[3H-isoindol-1-yl(methyl)amino]ethyl (E)-3-phenylprop-2-enoate
SMILESCN(CCOC(=O)/C=C/c1ccccc1)C1=NCc2ccccc21
InChIInChI=1S/C20H20N2O2/c1-22(20-18-10-6-5-9-17(18)15-21-20)13-14-24-19(23)12-11-16-7-3-2-4-8-16/h2-12H,13-15H2,1H3/b12-11+
InChIKeyKTLSNTLAPBUZGR-VAWYXSNFSA-N
MW320.39 g/mol
LogP3.14
Rot. Bonds5

About 2-[3H-isoindol-1-yl(methyl)amino]ethyl (E)-3-phenylprop-2-enoate

2-[3H-isoindol-1-yl(methyl)amino]ethyl (E)-3-phenylprop-2-enoate (PubChem CID 58727055) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-[3H-isoindol-1-yl(methyl)amino]ethyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name2-[3H-isoindol-1-yl(methyl)amino]ethyl (E)-3-phenylprop-2-enoate
PubChem CID58727055
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name2-[3H-isoindol-1-yl(methyl)amino]ethyl (E)-3-phenylprop-2-enoate
SMILESCN(CCOC(=O)/C=C/c1ccccc1)C1=NCc2ccccc21
InChIInChI=1S/C20H20N2O2/c1-22(20-18-10-6-5-9-17(18)15-21-20)13-14-24-19(23)12-11-16-7-3-2-4-8-16/h2-12H,13-15H2,1H3/b12-11+
InChIKeyKTLSNTLAPBUZGR-VAWYXSNFSA-N
XLogP3.14
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl(methyl)amino]ethyl 3-phenylprop-2-enoate
CID 2908391
4-(dimethylamino)butyl (E)-3-phenylprop-2-enoate
CID 21249779
4-(dimethylamino)butyl 3-phenylprop-2-enoate
CID 70229404
2-acetyloxyethyl 3-phenylprop-2-enoate
CID 137478335
2-(3-phenylprop-2-enoyloxy)acetic acid
CID 54392103
2-prop-2-enoyloxyethyl 3-phenylprop-2-enoate
CID 53424506
2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
CID 74046505
3-[(E)-3-phenylprop-2-enoyl]oxypropylazanium
CID 58816851
triethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium
CID 123772067
2-ethenoxyethyl 3-phenylprop-2-enoate
CID 54391512
5-hydroxypentyl 3-phenylprop-2-enoate
CID 71335867
4-bromobutyl 3-phenylprop-2-enoate
CID 72801384

Frequently Asked Questions

What is the IUPAC name of 2-[3H-isoindol-1-yl(methyl)amino]ethyl (E)-3-phenylprop-2-enoate?
The IUPAC name of 2-[3H-isoindol-1-yl(methyl)amino]ethyl (E)-3-phenylprop-2-enoate (CID 58727055) is 2-[3H-isoindol-1-yl(methyl)amino]ethyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for 2-[3H-isoindol-1-yl(methyl)amino]ethyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for 2-[3H-isoindol-1-yl(methyl)amino]ethyl (E)-3-phenylprop-2-enoate is CN(CCOC(=O)/C=C/c1ccccc1)C1=NCc2ccccc21.
What is the InChIKey of 2-[3H-isoindol-1-yl(methyl)amino]ethyl (E)-3-phenylprop-2-enoate?
The InChIKey is KTLSNTLAPBUZGR-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-22(20-18-10-6-5-9-17(18)15-21-20)13-14-24-19(23)12-11-16-7-3-2-4-8-16/h2-12H,13-15H2,1H3/b12-11+.
What are the key properties of 2-[3H-isoindol-1-yl(methyl)amino]ethyl (E)-3-phenylprop-2-enoate?
2-[3H-isoindol-1-yl(methyl)amino]ethyl (E)-3-phenylprop-2-enoate has a molecular weight of 320.39 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3H-isoindol-1-yl(methyl)amino]ethyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 58727055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).