5-[2-(4-phenoxybutanoylamino)acetyl]-5-azaspiro[2.4]heptane-6-carboxamide

C19H25N3O4 — CID 175926769

IUPAC5-[2-(4-phenoxybutanoylamino)acetyl]-5-azaspiro[2.4]heptane-6-carboxamide
SMILESNC(=O)C1CC2(CC2)CN1C(=O)CNC(=O)CCCOc1ccccc1
InChIInChI=1S/C19H25N3O4/c20-18(25)15-11-19(8-9-19)13-22(15)17(24)12-21-16(23)7-4-10-26-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H2,20,25)(H,21,23)
InChIKeyXTKWNFUBMQGAAK-UHFFFAOYSA-N
MW359.43 g/mol
LogP0.83
Rot. Bonds8

About 5-[2-(4-phenoxybutanoylamino)acetyl]-5-azaspiro[2.4]heptane-6-carboxamide

5-[2-(4-phenoxybutanoylamino)acetyl]-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 175926769) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 5-[2-(4-phenoxybutanoylamino)acetyl]-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

Compound Name5-[2-(4-phenoxybutanoylamino)acetyl]-5-azaspiro[2.4]heptane-6-carboxamide
PubChem CID175926769
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name5-[2-(4-phenoxybutanoylamino)acetyl]-5-azaspiro[2.4]heptane-6-carboxamide
SMILESNC(=O)C1CC2(CC2)CN1C(=O)CNC(=O)CCCOc1ccccc1
InChIInChI=1S/C19H25N3O4/c20-18(25)15-11-19(8-9-19)13-22(15)17(24)12-21-16(23)7-4-10-26-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H2,20,25)(H,21,23)
InChIKeyXTKWNFUBMQGAAK-UHFFFAOYSA-N
XLogP0.83
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-4-fluoro-4-(hydroxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 163225288
(7S)-7-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-6-[2-(4-phenoxybutanoylamino)acetyl]-2,6-diazaspiro[3.4]octane-2-carboxylic acid
CID 170165060
butyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
CID 176760380
benzyl (2S)-4-[(dimethylamino)methyl]-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
CID 163226594
4-(azidomethyl)-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 175438748
1-[2-(4-phenoxybutanoylamino)acetyl]-4-phenylpyrrolidine-2-carboxylic acid
CID 175438493
(8S)-7-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 163225779
(2S,4S)-4-(methoxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 163225769
1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid;toluene
CID 163225404
2-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 175926768
(2S,4R)-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 163225428
7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 175689140

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-phenoxybutanoylamino)acetyl]-5-azaspiro[2.4]heptane-6-carboxamide?
The IUPAC name of 5-[2-(4-phenoxybutanoylamino)acetyl]-5-azaspiro[2.4]heptane-6-carboxamide (CID 175926769) is 5-[2-(4-phenoxybutanoylamino)acetyl]-5-azaspiro[2.4]heptane-6-carboxamide.
What is the SMILES notation for 5-[2-(4-phenoxybutanoylamino)acetyl]-5-azaspiro[2.4]heptane-6-carboxamide?
The canonical SMILES for 5-[2-(4-phenoxybutanoylamino)acetyl]-5-azaspiro[2.4]heptane-6-carboxamide is NC(=O)C1CC2(CC2)CN1C(=O)CNC(=O)CCCOc1ccccc1.
What is the InChIKey of 5-[2-(4-phenoxybutanoylamino)acetyl]-5-azaspiro[2.4]heptane-6-carboxamide?
The InChIKey is XTKWNFUBMQGAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c20-18(25)15-11-19(8-9-19)13-22(15)17(24)12-21-16(23)7-4-10-26-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H2,20,25)(H,21,23).
What are the key properties of 5-[2-(4-phenoxybutanoylamino)acetyl]-5-azaspiro[2.4]heptane-6-carboxamide?
5-[2-(4-phenoxybutanoylamino)acetyl]-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 359.43 g/mol, XLogP of 0.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-phenoxybutanoylamino)acetyl]-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 175926769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).