2-[4-(2-chloro-5-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone

C18H23ClN4O4 — CID 134025169

IUPAC2-[4-(2-chloro-5-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(CN1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1)N1CCCCC1
InChIInChI=1S/C18H23ClN4O4/c19-16-5-4-14(23(26)27)12-15(16)18(25)22-10-8-20(9-11-22)13-17(24)21-6-2-1-3-7-21/h4-5,12H,1-3,6-11,13H2
InChIKeyRSRLJRVROPCOIS-UHFFFAOYSA-N
MW394.86 g/mol
LogP2.02
Rot. Bonds4

About 2-[4-(2-chloro-5-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone

2-[4-(2-chloro-5-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone (PubChem CID 134025169) has the molecular formula C18H23ClN4O4 and a molecular weight of 394.86 g/mol. Its IUPAC name is 2-[4-(2-chloro-5-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(2-chloro-5-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
PubChem CID134025169
Molecular FormulaC18H23ClN4O4
Molecular Weight394.86 g/mol
Exact Mass394.14
IUPAC Name2-[4-(2-chloro-5-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(CN1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1)N1CCCCC1
InChIInChI=1S/C18H23ClN4O4/c19-16-5-4-14(23(26)27)12-15(16)18(25)22-10-8-20(9-11-22)13-17(24)21-6-2-1-3-7-21/h4-5,12H,1-3,6-11,13H2
InChIKeyRSRLJRVROPCOIS-UHFFFAOYSA-N
XLogP2.02
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 52.02
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

2-[4-(4-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 26999273
2-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 31428060
2-[4-(2-chloro-5-nitrobenzoyl)piperazin-1-yl]-N-cyclopropylacetamide
CID 78810203
2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 55563969
2-[4-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 24643670
(2-chloro-5-nitrophenyl)-morpholin-4-ylmethanone
CID 736596
(2-chloro-5-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 28787276
1-(2-chloro-5-nitrobenzoyl)piperidine-3-carboxamide
CID 43082274
(2-chloro-5-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43581675
1-[2-[4-(5-nitro-2-piperidin-1-ylbenzoyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55950338
azepan-1-yl-(2,3-dichloro-5-nitrophenyl)methanone
CID 107187053
2-[4-[2-(4-nitrophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 46817248

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-5-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-(2-chloro-5-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone (CID 134025169) is 2-[4-(2-chloro-5-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-(2-chloro-5-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-(2-chloro-5-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone is O=C(CN1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1)N1CCCCC1.
What is the InChIKey of 2-[4-(2-chloro-5-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is RSRLJRVROPCOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O4/c19-16-5-4-14(23(26)27)12-15(16)18(25)22-10-8-20(9-11-22)13-17(24)21-6-2-1-3-7-21/h4-5,12H,1-3,6-11,13H2.
What are the key properties of 2-[4-(2-chloro-5-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone?
2-[4-(2-chloro-5-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 394.86 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-5-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 134025169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).