4-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one

C18H31N3O5 — CID 108546385

IUPAC4-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
SMILESCOCCOCC(=O)N1CCCN(C(=O)C2CC(=O)N(C(C)C)C2)CC1
InChIInChI=1S/C18H31N3O5/c1-14(2)21-12-15(11-16(21)22)18(24)20-6-4-5-19(7-8-20)17(23)13-26-10-9-25-3/h14-15H,4-13H2,1-3H3
InChIKeyUWLBNVCEEKOVGC-UHFFFAOYSA-N
MW369.46 g/mol
LogP-0.03
Rot. Bonds7

About 4-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one

4-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one (PubChem CID 108546385) has the molecular formula C18H31N3O5 and a molecular weight of 369.46 g/mol. Its IUPAC name is 4-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
PubChem CID108546385
Molecular FormulaC18H31N3O5
Molecular Weight369.46 g/mol
Exact Mass369.23
IUPAC Name4-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
SMILESCOCCOCC(=O)N1CCCN(C(=O)C2CC(=O)N(C(C)C)C2)CC1
InChIInChI=1S/C18H31N3O5/c1-14(2)21-12-15(11-16(21)22)18(24)20-6-4-5-19(7-8-20)17(23)13-26-10-9-25-3/h14-15H,4-13H2,1-3H3
InChIKeyUWLBNVCEEKOVGC-UHFFFAOYSA-N
XLogP-0.03
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 108546365
N-[2-oxo-2-[4-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]ethyl]benzamide
CID 108544985
1-tert-butyl-4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546277
1-(azepan-1-yl)-2-(2-methoxyethoxy)ethanone
CID 60716245
1-(azocan-1-yl)-2-(2-methoxyethoxy)ethanone
CID 103601645
4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 108545044
4-[4-[2-(2-chlorophenyl)acetyl]piperazine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 48597700
4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 108545947
4-[4-(3-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 108544915
1-tert-butyl-4-[4-(2-methoxyacetyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 108535462
4-(4-hydroxy-4-methylazepane-1-carbonyl)-1-propan-2-ylpyrrolidin-2-one
CID 107406810
1-propan-2-yl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546353

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 4-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one (CID 108546385) is 4-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 4-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 4-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one is COCCOCC(=O)N1CCCN(C(=O)C2CC(=O)N(C(C)C)C2)CC1.
What is the InChIKey of 4-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one?
The InChIKey is UWLBNVCEEKOVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O5/c1-14(2)21-12-15(11-16(21)22)18(24)20-6-4-5-19(7-8-20)17(23)13-26-10-9-25-3/h14-15H,4-13H2,1-3H3.
What are the key properties of 4-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one?
4-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one has a molecular weight of 369.46 g/mol, XLogP of -0.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 108546385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).