(2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide

C20H24ClN4O4+ — CID 9444874

IUPAC(2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
SMILESCOc1ccc(NC(=O)[C@H](C)[NH+]2CCN(c3ccccc3Cl)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23ClN4O4/c1-14(20(26)22-17-8-7-15(29-2)13-19(17)25(27)28)23-9-11-24(12-10-23)18-6-4-3-5-16(18)21/h3-8,13-14H,9-12H2,1-2H3,(H,22,26)/p+1/t14-/m0/s1
InChIKeyBOVJESLVXIHGAM-AWEZNQCLSA-O
MW419.89 g/mol
LogP1.99
Rot. Bonds6

About (2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide

(2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide (PubChem CID 9444874) has the molecular formula C20H24ClN4O4+ and a molecular weight of 419.89 g/mol. Its IUPAC name is (2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
PubChem CID9444874
Molecular FormulaC20H24ClN4O4+
Molecular Weight419.89 g/mol
Exact Mass419.15
IUPAC Name(2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
SMILESCOc1ccc(NC(=O)[C@H](C)[NH+]2CCN(c3ccccc3Cl)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23ClN4O4/c1-14(20(26)22-17-8-7-15(29-2)13-19(17)25(27)28)23-9-11-24(12-10-23)18-6-4-3-5-16(18)21/h3-8,13-14H,9-12H2,1-2H3,(H,22,26)/p+1/t14-/m0/s1
InChIKeyBOVJESLVXIHGAM-AWEZNQCLSA-O
XLogP1.99
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 51.99
H-Bond Donors ≤ 52
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'}

Analyze (2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 9432557
(2R)-N-(4-methoxy-2-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249244
(2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 2508308
(2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide
CID 7774728
(2S)-N-(4-methoxy-2-nitrophenyl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]propanamide
CID 9275444
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,4-difluorophenyl)propanamide
CID 9444962
(2R)-N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide
CID 8725383
2-(azepan-1-yl)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 46630887
2-chloro-N-(4-methoxy-2-nitrophenyl)benzamide
CID 3101364
N,N'-bis(4-methoxy-2-nitrophenyl)-2-phenylpropanediamide
CID 3394012
(2R)-2-(benzhydrylamino)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 9445757
N-(4-methoxy-2-nitrophenyl)-2-(methylamino)propanamide
CID 60676291

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide (CID 9444874) is (2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide is COc1ccc(NC(=O)[C@H](C)[NH+]2CCN(c3ccccc3Cl)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide?
The InChIKey is BOVJESLVXIHGAM-AWEZNQCLSA-O. The full InChI is InChI=1S/C20H23ClN4O4/c1-14(20(26)22-17-8-7-15(29-2)13-19(17)25(27)28)23-9-11-24(12-10-23)18-6-4-3-5-16(18)21/h3-8,13-14H,9-12H2,1-2H3,(H,22,26)/p+1/t14-/m0/s1.
What are the key properties of (2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide?
(2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide has a molecular weight of 419.89 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide is sourced from PubChem (CID 9444874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).