5-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

C21H29N3O3 — CID 110816188

IUPAC5-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESCC(C)(C)c1ccc(C(=O)N2CCCN(C(=O)C3CCC(=O)N3)CC2)cc1
InChIInChI=1S/C21H29N3O3/c1-21(2,3)16-7-5-15(6-8-16)19(26)23-11-4-12-24(14-13-23)20(27)17-9-10-18(25)22-17/h5-8,17H,4,9-14H2,1-3H3,(H,22,25)
InChIKeyXAYKIPFCDIELGD-UHFFFAOYSA-N
MW371.48 g/mol
LogP1.94
Rot. Bonds2

About 5-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

5-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (PubChem CID 110816188) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 5-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
PubChem CID110816188
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name5-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESCC(C)(C)c1ccc(C(=O)N2CCCN(C(=O)C3CCC(=O)N3)CC2)cc1
InChIInChI=1S/C21H29N3O3/c1-21(2,3)16-7-5-15(6-8-16)19(26)23-11-4-12-24(14-13-23)20(27)17-9-10-18(25)22-17/h5-8,17H,4,9-14H2,1-3H3,(H,22,25)
InChIKeyXAYKIPFCDIELGD-UHFFFAOYSA-N
XLogP1.94
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-5-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 137342720
(5R)-5-[(1R,5S)-3-(4-tert-butylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]pyrrolidin-2-one
CID 167889254
5-[4-(3-chloro-4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110816232
1-tert-butyl-4-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546247
(5R)-5-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 45116190
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
(5R)-5-[(2S)-2-(4-tert-butylphenyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 94838688
(5R)-5-[2-(4-tert-butylphenyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 75467126
5-[4-(3,4-dihydro-2H-chromene-6-carbonyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110816231
5-[4-(2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110816230
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethanone
CID 78783485
5-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 14053726

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 5-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (CID 110816188) is 5-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 5-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is CC(C)(C)c1ccc(C(=O)N2CCCN(C(=O)C3CCC(=O)N3)CC2)cc1.
What is the InChIKey of 5-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The InChIKey is XAYKIPFCDIELGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-21(2,3)16-7-5-15(6-8-16)19(26)23-11-4-12-24(14-13-23)20(27)17-9-10-18(25)22-17/h5-8,17H,4,9-14H2,1-3H3,(H,22,25).
What are the key properties of 5-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
5-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one has a molecular weight of 371.48 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 110816188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).