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

C23H30N4O4 — CID 71520067

IUPACN-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide
SMILESCN1CCC(Nc2ccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H30N4O4/c1-26-13-11-20(12-14-26)24-19-9-7-18(8-10-19)23(29)25-21(22(28)16-27(30)31)15-17-5-3-2-4-6-17/h2-10,20-22,24,28H,11-16H2,1H3,(H,25,29)/t21-,22+/m0/s1
InChIKeyWNZZRLCWYHNVET-FCHUYYIVSA-N
MW426.52 g/mol
LogP2.17
Rot. Bonds9

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

N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide (PubChem CID 71520067) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide
PubChem CID71520067
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC NameN-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide
SMILESCN1CCC(Nc2ccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H30N4O4/c1-26-13-11-20(12-14-26)24-19-9-7-18(8-10-19)23(29)25-21(22(28)16-27(30)31)15-17-5-3-2-4-6-17/h2-10,20-22,24,28H,11-16H2,1H3,(H,25,29)/t21-,22+/m0/s1
InChIKeyWNZZRLCWYHNVET-FCHUYYIVSA-N
XLogP2.17
TPSA107.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.17
H-Bond Donors ≤ 53
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-(4-methylpiperazine-1-carbonyl)benzamide
CID 71520035
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-[methyl(pyridin-4-yl)amino]benzamide
CID 71520101
N-[1-[(1-methylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 71902056
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)-3,4-dihydroxy-1-phenylbutan-2-yl]benzamide
CID 15293513
N-[3-[(1-methylpiperidin-4-yl)amino]phenyl]benzamide;dihydrochloride
CID 161146408
1-[3-[(1-methylpiperidin-4-yl)amino]phenyl]butan-2-ylcarbamic acid
CID 175598356
4-fluoro-N-[(2S)-1-[[(3R)-1-methylpyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 165121978
ethyl 4-[(1-methylpiperidin-4-yl)amino]benzoate
CID 43321731
(2S)-2-amino-N-(1-methylpiperidin-4-yl)-3-phenylpropanamide
CID 91079232

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide (CID 71520067) is N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide is CN1CCC(Nc2ccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide?
The InChIKey is WNZZRLCWYHNVET-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-26-13-11-20(12-14-26)24-19-9-7-18(8-10-19)23(29)25-21(22(28)16-27(30)31)15-17-5-3-2-4-6-17/h2-10,20-22,24,28H,11-16H2,1H3,(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-[(1-methylpiperidin-4-yl)amino]benzamide?
N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide has a molecular weight of 426.52 g/mol, XLogP of 2.17, 9 rotatable bonds, 3 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-[(1-methylpiperidin-4-yl)amino]benzamide is sourced from PubChem (CID 71520067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).