1-tert-butyl-4-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

C25H37N3O4 — CID 108546241

IUPAC1-tert-butyl-4-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESCc1ccc(OCCCC(=O)N2CCCN(C(=O)C3CC(=O)N(C(C)(C)C)C3)CC2)cc1
InChIInChI=1S/C25H37N3O4/c1-19-8-10-21(11-9-19)32-16-5-7-22(29)26-12-6-13-27(15-14-26)24(31)20-17-23(30)28(18-20)25(2,3)4/h8-11,20H,5-7,12-18H2,1-4H3
InChIKeyHOPULCKLNBEZSZ-UHFFFAOYSA-N
MW443.59 g/mol
LogP2.86
Rot. Bonds6

About 1-tert-butyl-4-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

1-tert-butyl-4-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (PubChem CID 108546241) has the molecular formula C25H37N3O4 and a molecular weight of 443.59 g/mol. Its IUPAC name is 1-tert-butyl-4-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-tert-butyl-4-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
PubChem CID108546241
Molecular FormulaC25H37N3O4
Molecular Weight443.59 g/mol
Exact Mass443.28
IUPAC Name1-tert-butyl-4-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESCc1ccc(OCCCC(=O)N2CCCN(C(=O)C3CC(=O)N(C(C)(C)C)C3)CC2)cc1
InChIInChI=1S/C25H37N3O4/c1-19-8-10-21(11-9-19)32-16-5-7-22(29)26-12-6-13-27(15-14-26)24(31)20-17-23(30)28(18-20)25(2,3)4/h8-11,20H,5-7,12-18H2,1-4H3
InChIKeyHOPULCKLNBEZSZ-UHFFFAOYSA-N
XLogP2.86
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]-4-(4-methylphenoxy)butanamide
CID 108553431
1-tert-butyl-4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546277
tert-butyl N-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543215
1-tert-butyl-4-(4-propanoylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 108535451
3-methyl-1-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 108544354
1-tert-butyl-4-[4-(2-methoxyacetyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 108535462
tert-butyl N-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]carbamate
CID 108532932
tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108532850
1-tert-butyl-4-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 108535415
4-(4-tert-butylphenoxy)-1-piperidin-1-ylbutan-1-one
CID 19173677
(4S)-1-tert-butyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 97132856
1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 108543863

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-tert-butyl-4-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (CID 108546241) is 1-tert-butyl-4-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-tert-butyl-4-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-tert-butyl-4-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is Cc1ccc(OCCCC(=O)N2CCCN(C(=O)C3CC(=O)N(C(C)(C)C)C3)CC2)cc1.
What is the InChIKey of 1-tert-butyl-4-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The InChIKey is HOPULCKLNBEZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O4/c1-19-8-10-21(11-9-19)32-16-5-7-22(29)26-12-6-13-27(15-14-26)24(31)20-17-23(30)28(18-20)25(2,3)4/h8-11,20H,5-7,12-18H2,1-4H3.
What are the key properties of 1-tert-butyl-4-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
1-tert-butyl-4-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one has a molecular weight of 443.59 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 108546241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).