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

C19H24N4O3 — CID 133478535

IUPAC3-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(N2CCC(C(=O)N3CCCCCC3)CC2)c1
InChIInChI=1S/C19H24N4O3/c20-14-15-5-6-17(23(25)26)18(13-15)21-11-7-16(8-12-21)19(24)22-9-3-1-2-4-10-22/h5-6,13,16H,1-4,7-12H2
InChIKeyDKPYHDQZGPMNAK-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.09
Rot. Bonds3

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

3-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-nitrobenzonitrile (PubChem CID 133478535) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-nitrobenzonitrile
PubChem CID133478535
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name3-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(N2CCC(C(=O)N3CCCCCC3)CC2)c1
InChIInChI=1S/C19H24N4O3/c20-14-15-5-6-17(23(25)26)18(13-15)21-11-7-16(8-12-21)19(24)22-9-3-1-2-4-10-22/h5-6,13,16H,1-4,7-12H2
InChIKeyDKPYHDQZGPMNAK-UHFFFAOYSA-N
XLogP3.09
TPSA90.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.09
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

methyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate
CID 104714066
4-nitro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]benzonitrile
CID 133478631
[1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 27670338
azetidin-1-yl-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 78803930
1-(4-cyano-2-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63031844
3-(3-hydroxypiperidin-1-yl)-4-nitrobenzonitrile
CID 112694726
4-nitro-3-piperazin-1-ylbenzonitrile
CID 112694733
1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 26437045
3-[4-(2-aminoethyl)piperidin-1-yl]-4-nitrobenzonitrile
CID 104713918
2-[1-(5-cyano-2-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 104712974
tert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-4-yl]carbamate
CID 133328190
3-[2-(hydroxymethyl)azepan-1-yl]-4-nitrobenzonitrile
CID 116636869

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-nitrobenzonitrile?
The IUPAC name of 3-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-nitrobenzonitrile (CID 133478535) is 3-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-nitrobenzonitrile.
What is the SMILES notation for 3-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-nitrobenzonitrile?
The canonical SMILES for 3-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-nitrobenzonitrile is N#Cc1ccc([N+](=O)[O-])c(N2CCC(C(=O)N3CCCCCC3)CC2)c1.
What is the InChIKey of 3-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-nitrobenzonitrile?
The InChIKey is DKPYHDQZGPMNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c20-14-15-5-6-17(23(25)26)18(13-15)21-11-7-16(8-12-21)19(24)22-9-3-1-2-4-10-22/h5-6,13,16H,1-4,7-12H2.
What are the key properties of 3-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-nitrobenzonitrile?
3-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-nitrobenzonitrile has a molecular weight of 356.43 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-nitrobenzonitrile is sourced from PubChem (CID 133478535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).