2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-nitrophenyl)ethanone

C21H31N3O3 — CID 110830160

IUPAC2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-nitrophenyl)ethanone
SMILESO=C(CN1CCC(CCN2CCCCCC2)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H31N3O3/c25-21(19-5-7-20(8-6-19)24(26)27)17-23-15-10-18(11-16-23)9-14-22-12-3-1-2-4-13-22/h5-8,18H,1-4,9-17H2
InChIKeyMBUJSCFPSKJKCA-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.76
Rot. Bonds7

About 2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-nitrophenyl)ethanone

2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-nitrophenyl)ethanone (PubChem CID 110830160) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-nitrophenyl)ethanone
PubChem CID110830160
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-nitrophenyl)ethanone
SMILESO=C(CN1CCC(CCN2CCCCCC2)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H31N3O3/c25-21(19-5-7-20(8-6-19)24(26)27)17-23-15-10-18(11-16-23)9-14-22-12-3-1-2-4-13-22/h5-8,18H,1-4,9-17H2
InChIKeyMBUJSCFPSKJKCA-UHFFFAOYSA-N
XLogP3.76
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.76
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-(4-nitrophenyl)-2-(4-propylpiperidin-1-yl)ethanone
CID 62206811
2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828107
2-[4-(methoxymethyl)piperidin-1-yl]-1-(4-nitrophenyl)ethanone
CID 63970962
2-[4-(dimethylamino)piperidin-1-yl]-1-(4-nitrophenyl)ethanone
CID 43797267
1-[3-(4-nitrophenyl)-3-oxopropyl]piperidine-4-carboxylic acid
CID 93213304
2-(3-methoxypyrrolidin-1-yl)-1-(4-nitrophenyl)ethanone
CID 103535597
(NE)-N-[1-(4-nitrophenyl)-2-pyrrolidin-1-ylethylidene]hydroxylamine
CID 10014947
1-[2-(4-nitrophenyl)-2-oxoethyl]piperidin-2-one
CID 62024655
2-(azocan-1-yl)-N-(4-nitrophenyl)acetamide
CID 8583783
1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
CID 43219354
azepan-1-yl-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone
CID 55828744
4-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 22048125

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-nitrophenyl)ethanone (CID 110830160) is 2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-nitrophenyl)ethanone is O=C(CN1CCC(CCN2CCCCCC2)CC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-nitrophenyl)ethanone?
The InChIKey is MBUJSCFPSKJKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c25-21(19-5-7-20(8-6-19)24(26)27)17-23-15-10-18(11-16-23)9-14-22-12-3-1-2-4-13-22/h5-8,18H,1-4,9-17H2.
What are the key properties of 2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-nitrophenyl)ethanone?
2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-nitrophenyl)ethanone has a molecular weight of 373.50 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 110830160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).