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

C21H27N4O5+ — CID 9249244

IUPAC(2R)-N-(4-methoxy-2-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
SMILESCOc1ccc(NC(=O)[C@@H](C)[NH+]2CCN(c3ccccc3OC)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H26N4O5/c1-15(21(26)22-17-9-8-16(29-2)14-19(17)25(27)28)23-10-12-24(13-11-23)18-6-4-5-7-20(18)30-3/h4-9,14-15H,10-13H2,1-3H3,(H,22,26)/p+1/t15-/m1/s1
InChIKeyZGVSSPAYXVXOMB-OAHLLOKOSA-O
MW415.47 g/mol
LogP1.34
Rot. Bonds7

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

(2R)-N-(4-methoxy-2-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide (PubChem CID 9249244) has the molecular formula C21H27N4O5+ and a molecular weight of 415.47 g/mol. Its IUPAC name is (2R)-N-(4-methoxy-2-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(4-methoxy-2-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
PubChem CID9249244
Molecular FormulaC21H27N4O5+
Molecular Weight415.47 g/mol
Exact Mass415.20
IUPAC Name(2R)-N-(4-methoxy-2-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
SMILESCOc1ccc(NC(=O)[C@@H](C)[NH+]2CCN(c3ccccc3OC)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H26N4O5/c1-15(21(26)22-17-9-8-16(29-2)14-19(17)25(27)28)23-10-12-24(13-11-23)18-6-4-5-7-20(18)30-3/h4-9,14-15H,10-13H2,1-3H3,(H,22,26)/p+1/t15-/m1/s1
InChIKeyZGVSSPAYXVXOMB-OAHLLOKOSA-O
XLogP1.34
TPSA98.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.34
H-Bond Donors ≤ 52
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

(2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 9432557
(2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 9444874
(2R)-N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide
CID 8725383
(2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2552521
(2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide
CID 2100076
(2S)-N-(4-methoxy-2-nitrophenyl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]propanamide
CID 9275444
(2R)-N-(2,6-dimethylphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249376
N-(4-methoxy-2-nitrophenyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18885973
(2R)-N-(3-fluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249280
2-(azepan-1-yl)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 46630887
N-(4-methoxy-2-nitrophenyl)-2-(2-methoxyphenyl)acetamide
CID 3375188
N,N'-bis(4-methoxy-2-nitrophenyl)-2-phenylpropanediamide
CID 3394012

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-methoxy-2-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2R)-N-(4-methoxy-2-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide (CID 9249244) is (2R)-N-(4-methoxy-2-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(4-methoxy-2-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2R)-N-(4-methoxy-2-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide is COc1ccc(NC(=O)[C@@H](C)[NH+]2CCN(c3ccccc3OC)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of (2R)-N-(4-methoxy-2-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide?
The InChIKey is ZGVSSPAYXVXOMB-OAHLLOKOSA-O. The full InChI is InChI=1S/C21H26N4O5/c1-15(21(26)22-17-9-8-16(29-2)14-19(17)25(27)28)23-10-12-24(13-11-23)18-6-4-5-7-20(18)30-3/h4-9,14-15H,10-13H2,1-3H3,(H,22,26)/p+1/t15-/m1/s1.
What are the key properties of (2R)-N-(4-methoxy-2-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide?
(2R)-N-(4-methoxy-2-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide has a molecular weight of 415.47 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-methoxy-2-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 9249244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).