2-[4-(4-tert-butyl-3-nitrobenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone

C22H32N4O4 — CID 78858898

IUPAC2-[4-(4-tert-butyl-3-nitrobenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H32N4O4/c1-22(2,3)18-8-7-17(15-19(18)26(29)30)21(28)25-12-6-9-23(13-14-25)16-20(27)24-10-4-5-11-24/h7-8,15H,4-6,9-14,16H2,1-3H3
InChIKeyWBDHGFNIAWPZLH-UHFFFAOYSA-N
MW416.52 g/mol
LogP2.66
Rot. Bonds4

About 2-[4-(4-tert-butyl-3-nitrobenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-(4-tert-butyl-3-nitrobenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 78858898) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-[4-(4-tert-butyl-3-nitrobenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(4-tert-butyl-3-nitrobenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID78858898
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name2-[4-(4-tert-butyl-3-nitrobenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H32N4O4/c1-22(2,3)18-8-7-17(15-19(18)26(29)30)21(28)25-12-6-9-23(13-14-25)16-20(27)24-10-4-5-11-24/h7-8,15H,4-6,9-14,16H2,1-3H3
InChIKeyWBDHGFNIAWPZLH-UHFFFAOYSA-N
XLogP2.66
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(azepan-1-yl)-2-[4-[4-(methylamino)-3-nitrobenzoyl]piperazin-1-yl]ethanone
CID 35609927
2-[4-(4-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 26999273
2-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 56825777
N-tert-butyl-2-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]acetamide
CID 9078752
2-[4-(4-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 78858899
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 95751950
2-[4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 55564135
(4-tert-butyl-3-nitrophenyl)-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]methanone
CID 99630945
2-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 51255754
2-[4-(2,4-dinitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 35416858
4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 35919851
(4-amino-3-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60635046

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-tert-butyl-3-nitrobenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-(4-tert-butyl-3-nitrobenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone (CID 78858898) is 2-[4-(4-tert-butyl-3-nitrobenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-(4-tert-butyl-3-nitrobenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-(4-tert-butyl-3-nitrobenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone is CC(C)(C)c1ccc(C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(4-tert-butyl-3-nitrobenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is WBDHGFNIAWPZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-22(2,3)18-8-7-17(15-19(18)26(29)30)21(28)25-12-6-9-23(13-14-25)16-20(27)24-10-4-5-11-24/h7-8,15H,4-6,9-14,16H2,1-3H3.
What are the key properties of 2-[4-(4-tert-butyl-3-nitrobenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-(4-tert-butyl-3-nitrobenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 416.52 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-tert-butyl-3-nitrobenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 78858898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).