1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone

C20H27N3O4 — CID 26437045

IUPAC1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCC(C(=O)N3CCCCCC3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H27N3O4/c1-15(24)17-6-7-18(19(14-17)23(26)27)21-12-8-16(9-13-21)20(25)22-10-4-2-3-5-11-22/h6-7,14,16H,2-5,8-13H2,1H3
InChIKeyAGVIPVPIFWOQPE-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.42
Rot. Bonds4

About 1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone

1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone (PubChem CID 26437045) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone
PubChem CID26437045
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCC(C(=O)N3CCCCCC3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H27N3O4/c1-15(24)17-6-7-18(19(14-17)23(26)27)21-12-8-16(9-13-21)20(25)22-10-4-2-3-5-11-22/h6-7,14,16H,2-5,8-13H2,1H3
InChIKeyAGVIPVPIFWOQPE-UHFFFAOYSA-N
XLogP3.42
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.42
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-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone
CID 2740758
1-[3-nitro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanone
CID 103703802
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 43246167
[1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 27670338
1-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 36730016
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
azetidin-1-yl-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 78803930
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
[4-[4-(azepan-1-yl)-3-nitrobenzoyl]piperazin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone
CID 25328346
3-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-nitrobenzonitrile
CID 133478535
[1-[1-(4-acetyl-2-nitrophenyl)piperidin-4-yl]-2-methylpropyl]carbamic acid
CID 174590845
1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
CID 4845441

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone (CID 26437045) is 1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone is CC(=O)c1ccc(N2CCC(C(=O)N3CCCCCC3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone?
The InChIKey is AGVIPVPIFWOQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-15(24)17-6-7-18(19(14-17)23(26)27)21-12-8-16(9-13-21)20(25)22-10-4-2-3-5-11-22/h6-7,14,16H,2-5,8-13H2,1H3.
What are the key properties of 1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone?
1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone has a molecular weight of 373.45 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone is sourced from PubChem (CID 26437045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).