N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-3-(4-methylpiperazine-1-carbonyl)benzamide

C23H28N4O5 — CID 71520035

IUPACN-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-3-(4-methylpiperazine-1-carbonyl)benzamide
SMILESCN1CCN(C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[N+](=O)[O-])c2)CC1
InChIInChI=1S/C23H28N4O5/c1-25-10-12-26(13-11-25)23(30)19-9-5-8-18(15-19)22(29)24-20(21(28)16-27(31)32)14-17-6-3-2-4-7-17/h2-9,15,20-21,28H,10-14,16H2,1H3,(H,24,29)/t20-,21+/m0/s1
InChIKeyPBUXXTBVXIFJAS-LEWJYISDSA-N
MW440.50 g/mol
LogP1.05
Rot. Bonds8

About N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-3-(4-methylpiperazine-1-carbonyl)benzamide

N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-3-(4-methylpiperazine-1-carbonyl)benzamide (PubChem CID 71520035) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-3-(4-methylpiperazine-1-carbonyl)benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-3-(4-methylpiperazine-1-carbonyl)benzamide
PubChem CID71520035
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC NameN-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-3-(4-methylpiperazine-1-carbonyl)benzamide
SMILESCN1CCN(C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[N+](=O)[O-])c2)CC1
InChIInChI=1S/C23H28N4O5/c1-25-10-12-26(13-11-25)23(30)19-9-5-8-18(15-19)22(29)24-20(21(28)16-27(31)32)14-17-6-3-2-4-7-17/h2-9,15,20-21,28H,10-14,16H2,1H3,(H,24,29)/t20-,21+/m0/s1
InChIKeyPBUXXTBVXIFJAS-LEWJYISDSA-N
XLogP1.05
TPSA116.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.05
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]-3-(pyrrolidine-1-carbonyl)benzamide
CID 71520038
N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide
CID 71520067
N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-4-[methyl(pyridin-4-yl)amino]benzamide
CID 71520101
N-(3,5-dimethylphenyl)-3-(4-methylpiperazine-1-carbonyl)benzamide
CID 109053558
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-(2,6-dimethylphenyl)-3-(4-methylpiperazine-1-carbonyl)benzamide
CID 109053559
3-(4-methylpiperazine-1-carbonyl)-N-propylbenzamide
CID 109050294
N-(3-methylbutyl)-3-(4-methylpiperazine-1-carbonyl)benzamide
CID 109053540
N-(3-acetamidophenyl)-3-(4-methylpiperazine-1-carbonyl)benzamide
CID 109053601
N-[(2S,3R)-3,4-dihydroxy-1-phenylbutan-2-yl]benzamide
CID 15293513
(3-aminophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 19842351

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-3-(4-methylpiperazine-1-carbonyl)benzamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-3-(4-methylpiperazine-1-carbonyl)benzamide (CID 71520035) is N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-3-(4-methylpiperazine-1-carbonyl)benzamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-3-(4-methylpiperazine-1-carbonyl)benzamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-3-(4-methylpiperazine-1-carbonyl)benzamide is CN1CCN(C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-3-(4-methylpiperazine-1-carbonyl)benzamide?
The InChIKey is PBUXXTBVXIFJAS-LEWJYISDSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-25-10-12-26(13-11-25)23(30)19-9-5-8-18(15-19)22(29)24-20(21(28)16-27(31)32)14-17-6-3-2-4-7-17/h2-9,15,20-21,28H,10-14,16H2,1H3,(H,24,29)/t20-,21+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-3-(4-methylpiperazine-1-carbonyl)benzamide?
N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-3-(4-methylpiperazine-1-carbonyl)benzamide has a molecular weight of 440.50 g/mol, XLogP of 1.05, 8 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]-3-(4-methylpiperazine-1-carbonyl)benzamide is sourced from PubChem (CID 71520035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).