[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone

C22H24ClN5O5 — CID 4000572

IUPAC[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
SMILESO=C(c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H24ClN5O5/c23-17-5-4-6-19(27(30)31)21(17)25-11-13-26(14-12-25)22(29)16-7-8-18(20(15-16)28(32)33)24-9-2-1-3-10-24/h4-8,15H,1-3,9-14H2
InChIKeyNGEAJZBDDRPIHH-UHFFFAOYSA-N
MW473.92 g/mol
LogP4.11
Rot. Bonds5

About [4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone

[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone (PubChem CID 4000572) has the molecular formula C22H24ClN5O5 and a molecular weight of 473.92 g/mol. Its IUPAC name is [4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
PubChem CID4000572
Molecular FormulaC22H24ClN5O5
Molecular Weight473.92 g/mol
Exact Mass473.15
IUPAC Name[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
SMILESO=C(c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H24ClN5O5/c23-17-5-4-6-19(27(30)31)21(17)25-11-13-26(14-12-25)22(29)16-7-8-18(20(15-16)28(32)33)24-9-2-1-3-10-24/h4-8,15H,1-3,9-14H2
InChIKeyNGEAJZBDDRPIHH-UHFFFAOYSA-N
XLogP4.11
TPSA113.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.92
LogP ≤ 54.11
H-Bond Donors ≤ 50
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'}

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Related Compounds

(4-chloro-3-nitrophenyl)-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]methanone
CID 22778253
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 3661384
[4-(azepan-1-yl)-3-nitrophenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 8779380
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 5126115
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
[4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 7494443
[4-(benzenesulfonyl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 25161986
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 27828095
N-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 4211890
[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 2964859
methyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitrobenzoate
CID 2765770
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 17116481

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone?
The IUPAC name of [4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone (CID 4000572) is [4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone.
What is the SMILES notation for [4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone?
The canonical SMILES for [4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone is O=C(c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone?
The InChIKey is NGEAJZBDDRPIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O5/c23-17-5-4-6-19(27(30)31)21(17)25-11-13-26(14-12-25)22(29)16-7-8-18(20(15-16)28(32)33)24-9-2-1-3-10-24/h4-8,15H,1-3,9-14H2.
What are the key properties of [4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone?
[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone has a molecular weight of 473.92 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone is sourced from PubChem (CID 4000572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).