4-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide

C19H21ClN4O3 — CID 34703839

IUPAC4-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide
SMILESNC(=O)c1ccc(CN2CCN(Cc3cccc(Cl)c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21ClN4O3/c20-17-3-1-2-14(10-17)12-22-6-8-23(9-7-22)13-16-5-4-15(19(21)25)11-18(16)24(26)27/h1-5,10-11H,6-9,12-13H2,(H2,21,25)
InChIKeyLLWVKDXHDOGALY-UHFFFAOYSA-N
MW388.86 g/mol
LogP2.66
Rot. Bonds6

About 4-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide

4-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide (PubChem CID 34703839) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is 4-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide
PubChem CID34703839
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC Name4-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide
SMILESNC(=O)c1ccc(CN2CCN(Cc3cccc(Cl)c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21ClN4O3/c20-17-3-1-2-14(10-17)12-22-6-8-23(9-7-22)13-16-5-4-15(19(21)25)11-18(16)24(26)27/h1-5,10-11H,6-9,12-13H2,(H2,21,25)
InChIKeyLLWVKDXHDOGALY-UHFFFAOYSA-N
XLogP2.66
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 52.66
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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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide?
The IUPAC name of 4-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide (CID 34703839) is 4-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide is NC(=O)c1ccc(CN2CCN(Cc3cccc(Cl)c3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide?
The InChIKey is LLWVKDXHDOGALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c20-17-3-1-2-14(10-17)12-22-6-8-23(9-7-22)13-16-5-4-15(19(21)25)11-18(16)24(26)27/h1-5,10-11H,6-9,12-13H2,(H2,21,25).
What are the key properties of 4-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide?
4-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide has a molecular weight of 388.86 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 34703839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).