4-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]butan-1-one

C24H31ClN6O3 — CID 58576378

IUPAC4-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]butan-1-one
SMILESO=C(CCCN1CCN(c2ccc(Cl)cc2)CC1)N1CCC(Nc2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C24H31ClN6O3/c25-19-3-5-21(6-4-19)29-16-14-28(15-17-29)11-1-2-24(32)30-12-9-20(10-13-30)27-23-8-7-22(18-26-23)31(33)34/h3-8,18,20H,1-2,9-17H2,(H,26,27)
InChIKeyKYWMFMDDWQITGM-UHFFFAOYSA-N
MW487.00 g/mol
LogP3.65
Rot. Bonds8

About 4-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]butan-1-one

4-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]butan-1-one (PubChem CID 58576378) has the molecular formula C24H31ClN6O3 and a molecular weight of 487.00 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]butan-1-one
PubChem CID58576378
Molecular FormulaC24H31ClN6O3
Molecular Weight487.00 g/mol
Exact Mass486.21
IUPAC Name4-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]butan-1-one
SMILESO=C(CCCN1CCN(c2ccc(Cl)cc2)CC1)N1CCC(Nc2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C24H31ClN6O3/c25-19-3-5-21(6-4-19)29-16-14-28(15-17-29)11-1-2-24(32)30-12-9-20(10-13-30)27-23-8-7-22(18-26-23)31(33)34/h3-8,18,20H,1-2,9-17H2,(H,26,27)
InChIKeyKYWMFMDDWQITGM-UHFFFAOYSA-N
XLogP3.65
TPSA94.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]butan-1-one with MolForge

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Related Compounds

5-nitro-N-(1-propylpiperidin-4-yl)pyridin-2-amine
CID 60667091
N-(5-chloro-2-pyridinyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 22198595
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 58576421
4-[5-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one
CID 88872935
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]-2-(4-nitrophenyl)sulfanylethanone
CID 52724306
4-chloro-1-[4-(4-chlorophenyl)piperazin-1-yl]butan-1-one
CID 4159401
1-[4-(4-nitrophenyl)piperazin-1-yl]undecan-1-one
CID 4640074
2-(4-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2870850
3-(4-chlorophenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 4587411
N-methyl-2-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]acetamide
CID 32884003

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]butan-1-one?
The IUPAC name of 4-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]butan-1-one (CID 58576378) is 4-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]butan-1-one is O=C(CCCN1CCN(c2ccc(Cl)cc2)CC1)N1CCC(Nc2ccc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of 4-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]butan-1-one?
The InChIKey is KYWMFMDDWQITGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN6O3/c25-19-3-5-21(6-4-19)29-16-14-28(15-17-29)11-1-2-24(32)30-12-9-20(10-13-30)27-23-8-7-22(18-26-23)31(33)34/h3-8,18,20H,1-2,9-17H2,(H,26,27).
What are the key properties of 4-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]butan-1-one?
4-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]butan-1-one has a molecular weight of 487.00 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 58576378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).