[4-(5-nitro-2-propoxybenzoyl)piperazin-1-yl]-(5-nitro-2-propoxyphenyl)methanone

C24H28N4O8 — CID 51060003

IUPAC[4-(5-nitro-2-propoxybenzoyl)piperazin-1-yl]-(5-nitro-2-propoxyphenyl)methanone
SMILESCCCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2OCCC)CC1
InChIInChI=1S/C24H28N4O8/c1-3-13-35-21-7-5-17(27(31)32)15-19(21)23(29)25-9-11-26(12-10-25)24(30)20-16-18(28(33)34)6-8-22(20)36-14-4-2/h5-8,15-16H,3-4,9-14H2,1-2H3
InChIKeyYTGPZYJGOZVLFZ-UHFFFAOYSA-N
MW500.51 g/mol
LogP3.68
Rot. Bonds10

About [4-(5-nitro-2-propoxybenzoyl)piperazin-1-yl]-(5-nitro-2-propoxyphenyl)methanone

[4-(5-nitro-2-propoxybenzoyl)piperazin-1-yl]-(5-nitro-2-propoxyphenyl)methanone (PubChem CID 51060003) has the molecular formula C24H28N4O8 and a molecular weight of 500.51 g/mol. Its IUPAC name is [4-(5-nitro-2-propoxybenzoyl)piperazin-1-yl]-(5-nitro-2-propoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(5-nitro-2-propoxybenzoyl)piperazin-1-yl]-(5-nitro-2-propoxyphenyl)methanone
PubChem CID51060003
Molecular FormulaC24H28N4O8
Molecular Weight500.51 g/mol
Exact Mass500.19
IUPAC Name[4-(5-nitro-2-propoxybenzoyl)piperazin-1-yl]-(5-nitro-2-propoxyphenyl)methanone
SMILESCCCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2OCCC)CC1
InChIInChI=1S/C24H28N4O8/c1-3-13-35-21-7-5-17(27(31)32)15-19(21)23(29)25-9-11-26(12-10-25)24(30)20-16-18(28(33)34)6-8-22(20)36-14-4-2/h5-8,15-16H,3-4,9-14H2,1-2H3
InChIKeyYTGPZYJGOZVLFZ-UHFFFAOYSA-N
XLogP3.68
TPSA145.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.51
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Cinitapride
CID 68867
Sinitrodil,6-nitro
CID 10379071
N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-nitro-4-oxochromene-2-carboxamide
CID 145982457
Morpholin-4-yl 2-(4-nitrophenoxy)phenyl ketone
CID 1251851
1-Methyl-4-[4-(4-nitrophenoxy)benzoyl]piperazine
CID 2233604
N-Methyl-3,5-dinitro-N-(2-phenoxyethyl)benzamide
CID 619796
2-[3-(4-Phenylpiperazin-1-yl)propoxy]benzamide
CID 2729859
(5S,8S,11S)-8-(4-aminobutyl)-18-iodo-11-methyl-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide
CID 9549903
(5S,8S,11S)-8-(3-amino-3-oxopropyl)-18-fluoro-11-[(4-hydroxyphenyl)methyl]-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide
CID 9549905
[4-(4-Methoxyphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 2916853
10-(3-(dimethylamino)propyl)-2-nitrodibenz(b,f)(1,4)-oxazepin-11(10H)-one
CID 27857
2-[(3-nitrobenzyl)oxy]-N-phenylbenzamide
CID 894792

Frequently Asked Questions

What is the IUPAC name of [4-(5-nitro-2-propoxybenzoyl)piperazin-1-yl]-(5-nitro-2-propoxyphenyl)methanone?
The IUPAC name of [4-(5-nitro-2-propoxybenzoyl)piperazin-1-yl]-(5-nitro-2-propoxyphenyl)methanone (CID 51060003) is [4-(5-nitro-2-propoxybenzoyl)piperazin-1-yl]-(5-nitro-2-propoxyphenyl)methanone.
What is the SMILES notation for [4-(5-nitro-2-propoxybenzoyl)piperazin-1-yl]-(5-nitro-2-propoxyphenyl)methanone?
The canonical SMILES for [4-(5-nitro-2-propoxybenzoyl)piperazin-1-yl]-(5-nitro-2-propoxyphenyl)methanone is CCCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2OCCC)CC1.
What is the InChIKey of [4-(5-nitro-2-propoxybenzoyl)piperazin-1-yl]-(5-nitro-2-propoxyphenyl)methanone?
The InChIKey is YTGPZYJGOZVLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O8/c1-3-13-35-21-7-5-17(27(31)32)15-19(21)23(29)25-9-11-26(12-10-25)24(30)20-16-18(28(33)34)6-8-22(20)36-14-4-2/h5-8,15-16H,3-4,9-14H2,1-2H3.
What are the key properties of [4-(5-nitro-2-propoxybenzoyl)piperazin-1-yl]-(5-nitro-2-propoxyphenyl)methanone?
[4-(5-nitro-2-propoxybenzoyl)piperazin-1-yl]-(5-nitro-2-propoxyphenyl)methanone has a molecular weight of 500.51 g/mol, XLogP of 3.68, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-nitro-2-propoxybenzoyl)piperazin-1-yl]-(5-nitro-2-propoxyphenyl)methanone is sourced from PubChem (CID 51060003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).