(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(2-nitrophenyl)propanamide

C14H22N4O3+2 — CID 8896324

IUPAC(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(2-nitrophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C14H20N4O3/c1-11(17-9-7-16(2)8-10-17)14(19)15-12-5-3-4-6-13(12)18(20)21/h3-6,11H,7-10H2,1-2H3,(H,15,19)/p+2/t11-/m0/s1
InChIKeyPHRPBVQBPDXVGX-NSHDSACASA-P
MW294.35 g/mol
LogP-1.66
Rot. Bonds4

About (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(2-nitrophenyl)propanamide

(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(2-nitrophenyl)propanamide (PubChem CID 8896324) has the molecular formula C14H22N4O3+2 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(2-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(2-nitrophenyl)propanamide
PubChem CID8896324
Molecular FormulaC14H22N4O3+2
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(2-nitrophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C14H20N4O3/c1-11(17-9-7-16(2)8-10-17)14(19)15-12-5-3-4-6-13(12)18(20)21/h3-6,11H,7-10H2,1-2H3,(H,15,19)/p+2/t11-/m0/s1
InChIKeyPHRPBVQBPDXVGX-NSHDSACASA-P
XLogP-1.66
TPSA81.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 5-1.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-nitrophenyl)propanamide
CID 9436379
(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide
CID 2690486
(2R)-2-piperidin-1-ium-1-yl-N-(2-propan-2-ylphenyl)propanamide
CID 9249558
(2R)-2-(4-methylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide
CID 8896328
(2R)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
CID 8512444
prop-2-ynyl (3S)-4-(2-nitroanilino)-4-oxo-3-pyrrolidin-1-ium-1-ylbutanoate
CID 7357078
(2R)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2-nitrophenyl)propanamide
CID 8712415
(2S)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2-nitrophenyl)propanamide
CID 8712413
(2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 9432557
N-(2-nitrophenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 7479162
(2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 9444874
(2R)-N-(4-methoxy-2-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249244

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(2-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(2-nitrophenyl)propanamide (CID 8896324) is (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(2-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(2-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(2-nitrophenyl)propanamide is C[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])[NH+]1CC[NH+](C)CC1.
What is the InChIKey of (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(2-nitrophenyl)propanamide?
The InChIKey is PHRPBVQBPDXVGX-NSHDSACASA-P. The full InChI is InChI=1S/C14H20N4O3/c1-11(17-9-7-16(2)8-10-17)14(19)15-12-5-3-4-6-13(12)18(20)21/h3-6,11H,7-10H2,1-2H3,(H,15,19)/p+2/t11-/m0/s1.
What are the key properties of (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(2-nitrophenyl)propanamide?
(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(2-nitrophenyl)propanamide has a molecular weight of 294.35 g/mol, XLogP of -1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(2-nitrophenyl)propanamide is sourced from PubChem (CID 8896324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).