[4-(4-nitrophenyl)piperazin-1-yl]-piperidin-1-ylmethanone

C16H22N4O3 — CID 30042343

IUPAC[4-(4-nitrophenyl)piperazin-1-yl]-piperidin-1-ylmethanone
SMILESO=C(N1CCCCC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H22N4O3/c21-16(18-8-2-1-3-9-18)19-12-10-17(11-13-19)14-4-6-15(7-5-14)20(22)23/h4-7H,1-3,8-13H2
InChIKeyUQRPPSDQJCQUID-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.32
Rot. Bonds2

About [4-(4-nitrophenyl)piperazin-1-yl]-piperidin-1-ylmethanone

[4-(4-nitrophenyl)piperazin-1-yl]-piperidin-1-ylmethanone (PubChem CID 30042343) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is [4-(4-nitrophenyl)piperazin-1-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(4-nitrophenyl)piperazin-1-yl]-piperidin-1-ylmethanone
PubChem CID30042343
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name[4-(4-nitrophenyl)piperazin-1-yl]-piperidin-1-ylmethanone
SMILESO=C(N1CCCCC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H22N4O3/c21-16(18-8-2-1-3-9-18)19-12-10-17(11-13-19)14-4-6-15(7-5-14)20(22)23/h4-7H,1-3,8-13H2
InChIKeyUQRPPSDQJCQUID-UHFFFAOYSA-N
XLogP2.32
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2932747
N-[2-(dimethylamino)ethyl]-N'-(4-nitrophenyl)urea
CID 2954811
Mls001183678
CID 4011831
N-(4-nitrophenyl)piperidine-1-carboxamide
CID 270383
1,4-Bis(4-nitrophenyl)piperazine
CID 85353
1,1-Diethyl-3-(4-nitrophenyl)urea
CID 270326
1-Acetyl-4-(4-nitrophenyl)piperazine
CID 2865149
4-Nitrophenyl aminoethylurea
CID 7342344
1-(4-Nitrophenyl)-4-(1-propyl-4-piperidinyl)piperazine
CID 2846469
N-benzyl-N'-{2-[4-(4-nitrophenyl)-1-piperazinyl]ethyl}urea
CID 2958236
N-(3-nitrophenyl)-4-phenylpiperazine-1-carboxamide
CID 2984447
Morpholin-4-yl[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3136316

Frequently Asked Questions

What is the IUPAC name of [4-(4-nitrophenyl)piperazin-1-yl]-piperidin-1-ylmethanone?
The IUPAC name of [4-(4-nitrophenyl)piperazin-1-yl]-piperidin-1-ylmethanone (CID 30042343) is [4-(4-nitrophenyl)piperazin-1-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-(4-nitrophenyl)piperazin-1-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-(4-nitrophenyl)piperazin-1-yl]-piperidin-1-ylmethanone is O=C(N1CCCCC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [4-(4-nitrophenyl)piperazin-1-yl]-piperidin-1-ylmethanone?
The InChIKey is UQRPPSDQJCQUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c21-16(18-8-2-1-3-9-18)19-12-10-17(11-13-19)14-4-6-15(7-5-14)20(22)23/h4-7H,1-3,8-13H2.
What are the key properties of [4-(4-nitrophenyl)piperazin-1-yl]-piperidin-1-ylmethanone?
[4-(4-nitrophenyl)piperazin-1-yl]-piperidin-1-ylmethanone has a molecular weight of 318.38 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nitrophenyl)piperazin-1-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 30042343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).