N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-4-[methyl(pyridin-4-yl)amino]benzamide

C23H24N4O4 — CID 71520101

IUPACN-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-4-[methyl(pyridin-4-yl)amino]benzamide
SMILESCN(c1ccncc1)c1ccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[N+](=O)[O-])cc1
InChIInChI=1S/C23H24N4O4/c1-26(20-11-13-24-14-12-20)19-9-7-18(8-10-19)23(29)25-21(22(28)16-27(30)31)15-17-5-3-2-4-6-17/h2-14,21-22,28H,15-16H2,1H3,(H,25,29)/t21-,22+/m0/s1
InChIKeyLQNUJRBZIUSMEX-FCHUYYIVSA-N
MW420.47 g/mol
LogP2.83
Rot. Bonds9

About N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-4-[methyl(pyridin-4-yl)amino]benzamide

N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-4-[methyl(pyridin-4-yl)amino]benzamide (PubChem CID 71520101) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-4-[methyl(pyridin-4-yl)amino]benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-4-[methyl(pyridin-4-yl)amino]benzamide
PubChem CID71520101
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC NameN-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-4-[methyl(pyridin-4-yl)amino]benzamide
SMILESCN(c1ccncc1)c1ccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[N+](=O)[O-])cc1
InChIInChI=1S/C23H24N4O4/c1-26(20-11-13-24-14-12-20)19-9-7-18(8-10-19)23(29)25-21(22(28)16-27(30)31)15-17-5-3-2-4-6-17/h2-14,21-22,28H,15-16H2,1H3,(H,25,29)/t21-,22+/m0/s1
InChIKeyLQNUJRBZIUSMEX-FCHUYYIVSA-N
XLogP2.83
TPSA108.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.83
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

N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide
CID 71520067
tert-butyl N-[(2R,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]carbamate
CID 86755418
benzyl N-(3-hydroxy-4-nitro-1-phenylbutan-2-yl)carbamate
CID 18417543
N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-3-(pyrrolidine-1-carbonyl)benzamide
CID 71520038
N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-3-(4-methylpiperazine-1-carbonyl)benzamide
CID 71520035
N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]pyridine-4-carboxamide
CID 71717624
N-[(2S,3R)-3,4-dihydroxy-1-phenylbutan-2-yl]benzamide
CID 15293513
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyridine-4-carboxamide
CID 102673732
methyl (2S)-2-[[4-(dimethylamino)benzoyl]amino]-3-phenylpropanoate
CID 27228197
2-benzamido-3-pyridin-4-ylpropanoic acid
CID 19602413
4-amino-N-[1-(dimethylamino)-3-phenylpropan-2-yl]benzamide;hydrochloride
CID 117067649
(2R,3S)-3-amino-1-nitro-4-phenylbutan-2-ol;hydrochloride
CID 71519985

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-4-[methyl(pyridin-4-yl)amino]benzamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-4-[methyl(pyridin-4-yl)amino]benzamide (CID 71520101) is N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-4-[methyl(pyridin-4-yl)amino]benzamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-4-[methyl(pyridin-4-yl)amino]benzamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-4-[methyl(pyridin-4-yl)amino]benzamide is CN(c1ccncc1)c1ccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[N+](=O)[O-])cc1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-4-[methyl(pyridin-4-yl)amino]benzamide?
The InChIKey is LQNUJRBZIUSMEX-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-26(20-11-13-24-14-12-20)19-9-7-18(8-10-19)23(29)25-21(22(28)16-27(30)31)15-17-5-3-2-4-6-17/h2-14,21-22,28H,15-16H2,1H3,(H,25,29)/t21-,22+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-4-[methyl(pyridin-4-yl)amino]benzamide?
N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-4-[methyl(pyridin-4-yl)amino]benzamide has a molecular weight of 420.47 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-4-[methyl(pyridin-4-yl)amino]benzamide is sourced from PubChem (CID 71520101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).