2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxo-N-phenylacetamide

C19H23N3O2 — CID 96556355

IUPAC2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxo-N-phenylacetamide
SMILESCn1cccc1[C@@H]1CCCCCN1C(=O)C(=O)Nc1ccccc1
InChIInChI=1S/C19H23N3O2/c1-21-13-8-12-16(21)17-11-6-3-7-14-22(17)19(24)18(23)20-15-9-4-2-5-10-15/h2,4-5,8-10,12-13,17H,3,6-7,11,14H2,1H3,(H,20,23)/t17-/m0/s1
InChIKeyHFHCHUQOXSYSSP-KRWDZBQOSA-N
MW325.41 g/mol
LogP3.11
Rot. Bonds2

About 2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxo-N-phenylacetamide

2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxo-N-phenylacetamide (PubChem CID 96556355) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxo-N-phenylacetamide.

Molecular Properties

Compound Name2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxo-N-phenylacetamide
PubChem CID96556355
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxo-N-phenylacetamide
SMILESCn1cccc1[C@@H]1CCCCCN1C(=O)C(=O)Nc1ccccc1
InChIInChI=1S/C19H23N3O2/c1-21-13-8-12-16(21)17-11-6-3-7-14-22(17)19(24)18(23)20-15-9-4-2-5-10-15/h2,4-5,8-10,12-13,17H,3,6-7,11,14H2,1H3,(H,20,23)/t17-/m0/s1
InChIKeyHFHCHUQOXSYSSP-KRWDZBQOSA-N
XLogP3.11
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 94819352
N-(2,5-dimethylpyrazol-3-yl)-2-[2-(1-methylpyrrol-2-yl)piperidin-1-yl]-2-oxoacetamide
CID 91650941
(5S)-5-[(2S)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]pyrrolidin-2-one
CID 95134113
N-[5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]thiophen-2-yl]acetamide
CID 24653757
(5-methyl-2-phenyltriazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 42922929
[2-(1-methylpyrrol-2-yl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
CID 112810410
N-benzyl-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide
CID 24664542
5-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
CID 112802636
1-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzimidazol-2-one
CID 24653759
N-(4-anilinophenyl)-2-(2-ethylpiperidin-1-yl)-2-oxoacetamide
CID 108523479
(3-hydroxy-2-pyridinyl)-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 99697978
[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-methylthiophen-2-yl)methanone
CID 51727015

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxo-N-phenylacetamide?
The IUPAC name of 2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxo-N-phenylacetamide (CID 96556355) is 2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxo-N-phenylacetamide.
What is the SMILES notation for 2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxo-N-phenylacetamide?
The canonical SMILES for 2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxo-N-phenylacetamide is Cn1cccc1[C@@H]1CCCCCN1C(=O)C(=O)Nc1ccccc1.
What is the InChIKey of 2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxo-N-phenylacetamide?
The InChIKey is HFHCHUQOXSYSSP-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-21-13-8-12-16(21)17-11-6-3-7-14-22(17)19(24)18(23)20-15-9-4-2-5-10-15/h2,4-5,8-10,12-13,17H,3,6-7,11,14H2,1H3,(H,20,23)/t17-/m0/s1.
What are the key properties of 2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxo-N-phenylacetamide?
2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxo-N-phenylacetamide has a molecular weight of 325.41 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxo-N-phenylacetamide is sourced from PubChem (CID 96556355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).