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

C21H27N4O4+ — CID 8725383

IUPAC(2R)-N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)[NH+]1CCN(c2ccccc2C)CC1
InChIInChI=1S/C21H26N4O4/c1-15-6-4-5-7-19(15)24-12-10-23(11-13-24)16(2)21(26)22-18-9-8-17(25(27)28)14-20(18)29-3/h4-9,14,16H,10-13H2,1-3H3,(H,22,26)/p+1/t16-/m1/s1
InChIKeyAVVFCRMFQMZNLX-MRXNPFEDSA-O
MW399.47 g/mol
LogP1.64
Rot. Bonds6

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

(2R)-N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide (PubChem CID 8725383) has the molecular formula C21H27N4O4+ and a molecular weight of 399.47 g/mol. Its IUPAC name is (2R)-N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide
PubChem CID8725383
Molecular FormulaC21H27N4O4+
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Name(2R)-N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)[NH+]1CCN(c2ccccc2C)CC1
InChIInChI=1S/C21H26N4O4/c1-15-6-4-5-7-19(15)24-12-10-23(11-13-24)16(2)21(26)22-18-9-8-17(25(27)28)14-20(18)29-3/h4-9,14,16H,10-13H2,1-3H3,(H,22,26)/p+1/t16-/m1/s1
InChIKeyAVVFCRMFQMZNLX-MRXNPFEDSA-O
XLogP1.64
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.64
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'}

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Related Compounds

(2R)-N-(4-methoxy-2-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249244
N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687689
(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)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxy-4-nitrophenyl)propanamide
CID 11940336
(2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 9432557
(2S)-N-(2-methoxy-5-nitrophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 7815568
(2S)-N-(2,4-dichlorophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide
CID 8726397
(2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 9444874
(2R)-N-(2,6-dimethylphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249376
(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 7390067
ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 8532159

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2R)-N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide (CID 8725383) is (2R)-N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2R)-N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide is COc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)[NH+]1CCN(c2ccccc2C)CC1.
What is the InChIKey of (2R)-N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide?
The InChIKey is AVVFCRMFQMZNLX-MRXNPFEDSA-O. The full InChI is InChI=1S/C21H26N4O4/c1-15-6-4-5-7-19(15)24-12-10-23(11-13-24)16(2)21(26)22-18-9-8-17(25(27)28)14-20(18)29-3/h4-9,14,16H,10-13H2,1-3H3,(H,22,26)/p+1/t16-/m1/s1.
What are the key properties of (2R)-N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide?
(2R)-N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide has a molecular weight of 399.47 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 8725383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).