4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-3-nitrobenzamide

C19H18Cl2N4O4 — CID 37447538

IUPAC4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-3-nitrobenzamide
SMILESNC(=O)c1ccc(CN2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18Cl2N4O4/c20-14-3-4-15(16(21)10-14)19(27)24-7-5-23(6-8-24)11-13-2-1-12(18(22)26)9-17(13)25(28)29/h1-4,9-10H,5-8,11H2,(H2,22,26)
InChIKeyKLZZARBPZWMZQF-UHFFFAOYSA-N
MW437.28 g/mol
LogP2.96
Rot. Bonds5

About 4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-3-nitrobenzamide

4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-3-nitrobenzamide (PubChem CID 37447538) has the molecular formula C19H18Cl2N4O4 and a molecular weight of 437.28 g/mol. Its IUPAC name is 4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-3-nitrobenzamide
PubChem CID37447538
Molecular FormulaC19H18Cl2N4O4
Molecular Weight437.28 g/mol
Exact Mass436.07
IUPAC Name4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-3-nitrobenzamide
SMILESNC(=O)c1ccc(CN2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18Cl2N4O4/c20-14-3-4-15(16(21)10-14)19(27)24-7-5-23(6-8-24)11-13-2-1-12(18(22)26)9-17(13)25(28)29/h1-4,9-10H,5-8,11H2,(H2,22,26)
InChIKeyKLZZARBPZWMZQF-UHFFFAOYSA-N
XLogP2.96
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.28
LogP ≤ 52.96
H-Bond Donors ≤ 51
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

4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide
CID 34700377
4-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide
CID 34703839
[4-[(5-chloro-2-nitrophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 75430648
(4-chloro-3-nitrophenyl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327502
(2,4-dichlorophenyl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19295205
4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-nitrobenzamide
CID 34684487
4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-3-nitrobenzamide;hydrochloride
CID 119922282
3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid
CID 21182684
3-nitro-4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]benzamide
CID 37068508
4-(2,4-dichlorobenzoyl)piperazine-1-carbothioamide
CID 2050568
3-nitro-4-[[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]benzamide
CID 30704161
[4-(aminomethyl)phenyl]-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119281987

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-3-nitrobenzamide?
The IUPAC name of 4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-3-nitrobenzamide (CID 37447538) is 4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-3-nitrobenzamide is NC(=O)c1ccc(CN2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-3-nitrobenzamide?
The InChIKey is KLZZARBPZWMZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O4/c20-14-3-4-15(16(21)10-14)19(27)24-7-5-23(6-8-24)11-13-2-1-12(18(22)26)9-17(13)25(28)29/h1-4,9-10H,5-8,11H2,(H2,22,26).
What are the key properties of 4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-3-nitrobenzamide?
4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-3-nitrobenzamide has a molecular weight of 437.28 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 37447538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).