1-[4-(4-nitrophenyl)piperazin-1-yl]undecan-1-one

C21H33N3O3 — CID 4640074

IUPAC1-[4-(4-nitrophenyl)piperazin-1-yl]undecan-1-one
SMILESCCCCCCCCCCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H33N3O3/c1-2-3-4-5-6-7-8-9-10-21(25)23-17-15-22(16-18-23)19-11-13-20(14-12-19)24(26)27/h11-14H,2-10,15-18H2,1H3
InChIKeyFLHVBJVHXAGIFC-UHFFFAOYSA-N
MW375.51 g/mol
LogP4.77
Rot. Bonds11

About 1-[4-(4-nitrophenyl)piperazin-1-yl]undecan-1-one

1-[4-(4-nitrophenyl)piperazin-1-yl]undecan-1-one (PubChem CID 4640074) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is 1-[4-(4-nitrophenyl)piperazin-1-yl]undecan-1-one.

Molecular Properties

Compound Name1-[4-(4-nitrophenyl)piperazin-1-yl]undecan-1-one
PubChem CID4640074
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name1-[4-(4-nitrophenyl)piperazin-1-yl]undecan-1-one
SMILESCCCCCCCCCCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H33N3O3/c1-2-3-4-5-6-7-8-9-10-21(25)23-17-15-22(16-18-23)19-11-13-20(14-12-19)24(26)27/h11-14H,2-10,15-18H2,1H3
InChIKeyFLHVBJVHXAGIFC-UHFFFAOYSA-N
XLogP4.77
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.77
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': 'Aliphatic_long_chain', '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

1-[4-(4-hexanoylpiperazin-1-yl)phenyl]-3-(4-nitrophenyl)urea
CID 5023525
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
4-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 79203278
N-hydroxy-8-[4-(4-nitrophenyl)piperazin-1-yl]-8-oxooctanamide
CID 10215842
1-[4-(4-chlorophenyl)piperazin-1-yl]octan-1-one
CID 4105444
1-[4-(4-fluorophenyl)piperazin-1-yl]octan-1-one
CID 4161880
1-[4-(4-fluorophenyl)piperazin-1-yl]decan-1-one
CID 3670051
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]sulfanylpropan-1-one
CID 4166020
1-[4-(4-fluorophenyl)piperazin-1-yl]hexan-1-one
CID 591294
1-[4-(4-nitrophenyl)piperazin-1-yl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 47051177
1-[4-(4-fluorophenyl)piperazin-1-yl]-4-(4-nitroanilino)butan-1-one
CID 51210880
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 55835212

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-nitrophenyl)piperazin-1-yl]undecan-1-one?
The IUPAC name of 1-[4-(4-nitrophenyl)piperazin-1-yl]undecan-1-one (CID 4640074) is 1-[4-(4-nitrophenyl)piperazin-1-yl]undecan-1-one.
What is the SMILES notation for 1-[4-(4-nitrophenyl)piperazin-1-yl]undecan-1-one?
The canonical SMILES for 1-[4-(4-nitrophenyl)piperazin-1-yl]undecan-1-one is CCCCCCCCCCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[4-(4-nitrophenyl)piperazin-1-yl]undecan-1-one?
The InChIKey is FLHVBJVHXAGIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-2-3-4-5-6-7-8-9-10-21(25)23-17-15-22(16-18-23)19-11-13-20(14-12-19)24(26)27/h11-14H,2-10,15-18H2,1H3.
What are the key properties of 1-[4-(4-nitrophenyl)piperazin-1-yl]undecan-1-one?
1-[4-(4-nitrophenyl)piperazin-1-yl]undecan-1-one has a molecular weight of 375.51 g/mol, XLogP of 4.77, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-nitrophenyl)piperazin-1-yl]undecan-1-one is sourced from PubChem (CID 4640074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).