4-(dimethylamino)-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-methoxy-5-nitrobenzamide

C19H23N3O5 — CID 40528527

IUPAC4-(dimethylamino)-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-methoxy-5-nitrobenzamide
SMILESCOc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)N[C@@H](C)[C@H](O)c1ccccc1
InChIInChI=1S/C19H23N3O5/c1-12(18(23)13-8-6-5-7-9-13)20-19(24)14-10-16(22(25)26)15(21(2)3)11-17(14)27-4/h5-12,18,23H,1-4H3,(H,20,24)/t12-,18-/m0/s1
InChIKeyMWJFUQAQJFVIQZ-SGTLLEGYSA-N
MW373.41 g/mol
LogP2.52
Rot. Bonds7

About 4-(dimethylamino)-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-methoxy-5-nitrobenzamide

4-(dimethylamino)-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-methoxy-5-nitrobenzamide (PubChem CID 40528527) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-methoxy-5-nitrobenzamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-methoxy-5-nitrobenzamide
PubChem CID40528527
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Name4-(dimethylamino)-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-methoxy-5-nitrobenzamide
SMILESCOc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)N[C@@H](C)[C@H](O)c1ccccc1
InChIInChI=1S/C19H23N3O5/c1-12(18(23)13-8-6-5-7-9-13)20-19(24)14-10-16(22(25)26)15(21(2)3)11-17(14)27-4/h5-12,18,23H,1-4H3,(H,20,24)/t12-,18-/m0/s1
InChIKeyMWJFUQAQJFVIQZ-SGTLLEGYSA-N
XLogP2.52
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.52
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

4-(dimethylamino)-N-[(4-methoxyphenyl)-phenylmethyl]-3-nitrobenzamide
CID 46527614
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-methylbutan-2-yl)benzamide
CID 55546853
4-ethoxy-5-methoxy-2-nitro-N-(1-phenylethyl)benzamide
CID 51217068
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 41453308
N-[(2S,4S)-1,4-dihydroxy-4-phenylbutan-2-yl]-4-methoxy-5-methylsulfanyl-2-nitrobenzamide
CID 97063277
methyl 4-[acetyl(methyl)amino]-2-methoxy-5-nitrobenzoate
CID 10379023
4-methoxy-5-methylsulfanyl-2-nitro-N-propan-2-ylbenzamide
CID 56824848
N-(1-hydroxy-1-phenylpropan-2-yl)-2-iodobenzamide
CID 54110010
[(1R)-1-phenylethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 7603470
4-(dimethylamino)-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-5-nitrobenzamide
CID 7390462
4-(dimethylamino)-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-5-nitrobenzamide
CID 7390464
3-methoxy-N-(3-methylbutan-2-yl)naphthalene-2-carboxamide
CID 133250038

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-methoxy-5-nitrobenzamide?
The IUPAC name of 4-(dimethylamino)-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-methoxy-5-nitrobenzamide (CID 40528527) is 4-(dimethylamino)-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-methoxy-5-nitrobenzamide.
What is the SMILES notation for 4-(dimethylamino)-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-methoxy-5-nitrobenzamide?
The canonical SMILES for 4-(dimethylamino)-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-methoxy-5-nitrobenzamide is COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)N[C@@H](C)[C@H](O)c1ccccc1.
What is the InChIKey of 4-(dimethylamino)-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-methoxy-5-nitrobenzamide?
The InChIKey is MWJFUQAQJFVIQZ-SGTLLEGYSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-12(18(23)13-8-6-5-7-9-13)20-19(24)14-10-16(22(25)26)15(21(2)3)11-17(14)27-4/h5-12,18,23H,1-4H3,(H,20,24)/t12-,18-/m0/s1.
What are the key properties of 4-(dimethylamino)-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-methoxy-5-nitrobenzamide?
4-(dimethylamino)-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-methoxy-5-nitrobenzamide has a molecular weight of 373.41 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-methoxy-5-nitrobenzamide is sourced from PubChem (CID 40528527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).