(2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide

C20H25N4O5+ — CID 9432557

IUPAC(2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
SMILESCOc1ccc(NC(=O)[C@@H](C)[NH+]2CCN(c3ccccc3O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H24N4O5/c1-14(20(26)21-16-8-7-15(29-2)13-18(16)24(27)28)22-9-11-23(12-10-22)17-5-3-4-6-19(17)25/h3-8,13-14,25H,9-12H2,1-2H3,(H,21,26)/p+1/t14-/m1/s1
InChIKeyAHGGWXGXMRAWFD-CQSZACIVSA-O
MW401.44 g/mol
LogP1.04
Rot. Bonds6

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

(2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide (PubChem CID 9432557) has the molecular formula C20H25N4O5+ and a molecular weight of 401.44 g/mol. Its IUPAC name is (2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
PubChem CID9432557
Molecular FormulaC20H25N4O5+
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC Name(2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
SMILESCOc1ccc(NC(=O)[C@@H](C)[NH+]2CCN(c3ccccc3O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H24N4O5/c1-14(20(26)21-16-8-7-15(29-2)13-18(16)24(27)28)22-9-11-23(12-10-22)17-5-3-4-6-19(17)25/h3-8,13-14,25H,9-12H2,1-2H3,(H,21,26)/p+1/t14-/m1/s1
InChIKeyAHGGWXGXMRAWFD-CQSZACIVSA-O
XLogP1.04
TPSA109.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(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
(2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 2508308
(2S)-N-(4-methoxy-2-nitrophenyl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]propanamide
CID 9275444
(2R)-N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide
CID 8725383
(2S)-N-(2,4-difluorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9432656
2-(azepan-1-yl)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 46630887
N,N'-bis(4-methoxy-2-nitrophenyl)-2-phenylpropanediamide
CID 3394012
(2S)-N-(2,5-difluorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9432663
N-(4-methoxy-2-nitrophenyl)-2-(methylamino)propanamide
CID 60676291
(2S)-N-(4-methoxy-2-nitrophenyl)-2-morpholin-4-ylpropanamide
CID 9275818
2-hydroxy-N-(4-methoxy-2-nitrophenyl)benzamide
CID 2798189

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide?
The IUPAC name of (2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide (CID 9432557) is (2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide.
What is the SMILES notation for (2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide?
The canonical SMILES for (2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide is COc1ccc(NC(=O)[C@@H](C)[NH+]2CCN(c3ccccc3O)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of (2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide?
The InChIKey is AHGGWXGXMRAWFD-CQSZACIVSA-O. The full InChI is InChI=1S/C20H24N4O5/c1-14(20(26)21-16-8-7-15(29-2)13-18(16)24(27)28)22-9-11-23(12-10-22)17-5-3-4-6-19(17)25/h3-8,13-14,25H,9-12H2,1-2H3,(H,21,26)/p+1/t14-/m1/s1.
What are the key properties of (2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide?
(2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide has a molecular weight of 401.44 g/mol, XLogP of 1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide is sourced from PubChem (CID 9432557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).