2-(4-cyano-2-methoxyphenoxy)-N-cyclopropyl-N-[(3S)-2,5-dioxopyrrolidin-3-yl]acetamide

C17H17N3O5 — CID 97046517

IUPAC2-(4-cyano-2-methoxyphenoxy)-N-cyclopropyl-N-[(3S)-2,5-dioxopyrrolidin-3-yl]acetamide
SMILESCOc1cc(C#N)ccc1OCC(=O)N(C1CC1)[C@H]1CC(=O)NC1=O
InChIInChI=1S/C17H17N3O5/c1-24-14-6-10(8-18)2-5-13(14)25-9-16(22)20(11-3-4-11)12-7-15(21)19-17(12)23/h2,5-6,11-12H,3-4,7,9H2,1H3,(H,19,21,23)/t12-/m0/s1
InChIKeyBHAATKYSJXXIIZ-LBPRGKRZSA-N
MW343.34 g/mol
LogP0.35
Rot. Bonds6

About 2-(4-cyano-2-methoxyphenoxy)-N-cyclopropyl-N-[(3S)-2,5-dioxopyrrolidin-3-yl]acetamide

2-(4-cyano-2-methoxyphenoxy)-N-cyclopropyl-N-[(3S)-2,5-dioxopyrrolidin-3-yl]acetamide (PubChem CID 97046517) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is 2-(4-cyano-2-methoxyphenoxy)-N-cyclopropyl-N-[(3S)-2,5-dioxopyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-cyano-2-methoxyphenoxy)-N-cyclopropyl-N-[(3S)-2,5-dioxopyrrolidin-3-yl]acetamide
PubChem CID97046517
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name2-(4-cyano-2-methoxyphenoxy)-N-cyclopropyl-N-[(3S)-2,5-dioxopyrrolidin-3-yl]acetamide
SMILESCOc1cc(C#N)ccc1OCC(=O)N(C1CC1)[C@H]1CC(=O)NC1=O
InChIInChI=1S/C17H17N3O5/c1-24-14-6-10(8-18)2-5-13(14)25-9-16(22)20(11-3-4-11)12-7-15(21)19-17(12)23/h2,5-6,11-12H,3-4,7,9H2,1H3,(H,19,21,23)/t12-/m0/s1
InChIKeyBHAATKYSJXXIIZ-LBPRGKRZSA-N
XLogP0.35
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-N-(2,5-dioxopyrrolidin-3-yl)-2-naphthalen-2-yloxyacetamide
CID 51129571
N-cyclopropyl-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-2-naphthalen-2-yloxyacetamide
CID 52530329
4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile
CID 63903452
2-(4-cyano-2-methoxyphenoxy)-N-(2,3-dihydro-1H-inden-1-yl)-N-methylacetamide
CID 134053335
2-(4-cyano-2-methoxyphenoxy)-N-methyl-N-phenylacetamide
CID 2492423
N-cyclopropyl-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzamide
CID 95306595
N-(2,5-dioxopyrrolidin-3-yl)-N-ethyl-3,4-dimethoxybenzamide
CID 51103040
2-(4-cyano-2-methoxyphenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11914832
2-(4-cyano-2-methoxyphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
CID 7533418
3-methoxy-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]benzonitrile
CID 51074220
2-(4-cyano-2-methoxyphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 7757349
3-methoxy-4-(2-oxopentoxy)benzonitrile
CID 62042091

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-2-methoxyphenoxy)-N-cyclopropyl-N-[(3S)-2,5-dioxopyrrolidin-3-yl]acetamide?
The IUPAC name of 2-(4-cyano-2-methoxyphenoxy)-N-cyclopropyl-N-[(3S)-2,5-dioxopyrrolidin-3-yl]acetamide (CID 97046517) is 2-(4-cyano-2-methoxyphenoxy)-N-cyclopropyl-N-[(3S)-2,5-dioxopyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-(4-cyano-2-methoxyphenoxy)-N-cyclopropyl-N-[(3S)-2,5-dioxopyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-(4-cyano-2-methoxyphenoxy)-N-cyclopropyl-N-[(3S)-2,5-dioxopyrrolidin-3-yl]acetamide is COc1cc(C#N)ccc1OCC(=O)N(C1CC1)[C@H]1CC(=O)NC1=O.
What is the InChIKey of 2-(4-cyano-2-methoxyphenoxy)-N-cyclopropyl-N-[(3S)-2,5-dioxopyrrolidin-3-yl]acetamide?
The InChIKey is BHAATKYSJXXIIZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-24-14-6-10(8-18)2-5-13(14)25-9-16(22)20(11-3-4-11)12-7-15(21)19-17(12)23/h2,5-6,11-12H,3-4,7,9H2,1H3,(H,19,21,23)/t12-/m0/s1.
What are the key properties of 2-(4-cyano-2-methoxyphenoxy)-N-cyclopropyl-N-[(3S)-2,5-dioxopyrrolidin-3-yl]acetamide?
2-(4-cyano-2-methoxyphenoxy)-N-cyclopropyl-N-[(3S)-2,5-dioxopyrrolidin-3-yl]acetamide has a molecular weight of 343.34 g/mol, XLogP of 0.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-2-methoxyphenoxy)-N-cyclopropyl-N-[(3S)-2,5-dioxopyrrolidin-3-yl]acetamide is sourced from PubChem (CID 97046517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).