[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]azanium

C22H30N3O4+ — CID 8992376

IUPAC[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]azanium
SMILESCCc1ccc([C@H]([NH2+][C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2OC)C(C)C)cc1
InChIInChI=1S/C22H29N3O4/c1-6-16-7-9-17(10-8-16)21(14(2)3)23-15(4)22(26)24-19-12-11-18(25(27)28)13-20(19)29-5/h7-15,21,23H,6H2,1-5H3,(H,24,26)/p+1/t15-,21-/m1/s1
InChIKeyQMRDWGYTPHJLNE-QVKFZJNVSA-O
MW400.50 g/mol
LogP3.45
Rot. Bonds9

About [(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]azanium

[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]azanium (PubChem CID 8992376) has the molecular formula C22H30N3O4+ and a molecular weight of 400.50 g/mol. Its IUPAC name is [(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]azanium
PubChem CID8992376
Molecular FormulaC22H30N3O4+
Molecular Weight400.50 g/mol
Exact Mass400.22
IUPAC Name[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]azanium
SMILESCCc1ccc([C@H]([NH2+][C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2OC)C(C)C)cc1
InChIInChI=1S/C22H29N3O4/c1-6-16-7-9-17(10-8-16)21(14(2)3)23-15(4)22(26)24-19-12-11-18(25(27)28)13-20(19)29-5/h7-15,21,23H,6H2,1-5H3,(H,24,26)/p+1/t15-,21-/m1/s1
InChIKeyQMRDWGYTPHJLNE-QVKFZJNVSA-O
XLogP3.45
TPSA98.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782184
(4-ethylphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 8908159
(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide
CID 61179494
(4-ethylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8515680
2-cyano-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide
CID 62881537
[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
CID 8992164
1-ethyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108890439
(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-4-methylpentanamide
CID 61179493
1-adamantylmethyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]azanium
CID 8512236
(2S)-2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(2-methoxy-4-nitrophenyl)propanamide
CID 8915870
(3-fluoro-4-methoxyphenyl)methyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9432359
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-(2-methylpropyl)azanium
CID 8933751

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]azanium?
The IUPAC name of [(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]azanium (CID 8992376) is [(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]azanium is CCc1ccc([C@H]([NH2+][C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2OC)C(C)C)cc1.
What is the InChIKey of [(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]azanium?
The InChIKey is QMRDWGYTPHJLNE-QVKFZJNVSA-O. The full InChI is InChI=1S/C22H29N3O4/c1-6-16-7-9-17(10-8-16)21(14(2)3)23-15(4)22(26)24-19-12-11-18(25(27)28)13-20(19)29-5/h7-15,21,23H,6H2,1-5H3,(H,24,26)/p+1/t15-,21-/m1/s1.
What are the key properties of [(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]azanium?
[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]azanium has a molecular weight of 400.50 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 8992376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).