N-[2-[1-[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]piperidin-2-yl]ethyl]prop-2-enamide

C20H25N3O3 — CID 154875158

IUPACN-[2-[1-[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]piperidin-2-yl]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCC1CCCCN1C(=O)CC1NC(=O)c2ccccc21
InChIInChI=1S/C20H25N3O3/c1-2-18(24)21-11-10-14-7-5-6-12-23(14)19(25)13-17-15-8-3-4-9-16(15)20(26)22-17/h2-4,8-9,14,17H,1,5-7,10-13H2,(H,21,24)(H,22,26)
InChIKeyWNXHSMUNUVOTPR-UHFFFAOYSA-N
MW355.44 g/mol
LogP1.93
Rot. Bonds6

About N-[2-[1-[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]piperidin-2-yl]ethyl]prop-2-enamide

N-[2-[1-[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]piperidin-2-yl]ethyl]prop-2-enamide (PubChem CID 154875158) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is N-[2-[1-[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]piperidin-2-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[1-[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]piperidin-2-yl]ethyl]prop-2-enamide
PubChem CID154875158
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC NameN-[2-[1-[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]piperidin-2-yl]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCC1CCCCN1C(=O)CC1NC(=O)c2ccccc21
InChIInChI=1S/C20H25N3O3/c1-2-18(24)21-11-10-14-7-5-6-12-23(14)19(25)13-17-15-8-3-4-9-16(15)20(26)22-17/h2-4,8-9,14,17H,1,5-7,10-13H2,(H,21,24)(H,22,26)
InChIKeyWNXHSMUNUVOTPR-UHFFFAOYSA-N
XLogP1.93
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 97496450
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
CID 50949631
(3R)-3-[2-[(2R)-2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 135963627
(3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 7660229
3-(cyclopentylmethyl)-2,3-dihydroisoindol-1-one
CID 171099763
N-[2-[(2R)-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-2-yl]ethyl]benzamide
CID 92634245
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide
CID 97496646
(2S)-2-(2-acetamidoethyl)-N-(2-phenylphenyl)piperidine-1-carboxamide
CID 95728140
[2-oxo-2-[2-(2-phenylethyl)piperidin-1-yl]ethyl]urea
CID 70715527
N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]prop-2-enamide
CID 167927460
9H-fluoren-9-ylmethyl 2-(2-hydroxyethyl)piperidine-1-carboxylate
CID 63310302
N-[2-[(2R)-1-(2,2-diphenylacetyl)piperidin-2-yl]ethyl]benzamide
CID 129455068

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]piperidin-2-yl]ethyl]prop-2-enamide?
The IUPAC name of N-[2-[1-[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]piperidin-2-yl]ethyl]prop-2-enamide (CID 154875158) is N-[2-[1-[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]piperidin-2-yl]ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[1-[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]piperidin-2-yl]ethyl]prop-2-enamide?
The canonical SMILES for N-[2-[1-[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]piperidin-2-yl]ethyl]prop-2-enamide is C=CC(=O)NCCC1CCCCN1C(=O)CC1NC(=O)c2ccccc21.
What is the InChIKey of N-[2-[1-[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]piperidin-2-yl]ethyl]prop-2-enamide?
The InChIKey is WNXHSMUNUVOTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-2-18(24)21-11-10-14-7-5-6-12-23(14)19(25)13-17-15-8-3-4-9-16(15)20(26)22-17/h2-4,8-9,14,17H,1,5-7,10-13H2,(H,21,24)(H,22,26).
What are the key properties of N-[2-[1-[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]piperidin-2-yl]ethyl]prop-2-enamide?
N-[2-[1-[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]piperidin-2-yl]ethyl]prop-2-enamide has a molecular weight of 355.44 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]piperidin-2-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 154875158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).