N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-nitrobenzamide

C16H21N3O4 — CID 12074090

IUPACN-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-nitrobenzamide
SMILESC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NC1CCCCC1
InChIInChI=1S/C16H21N3O4/c1-11(15(20)18-13-5-3-2-4-6-13)17-16(21)12-7-9-14(10-8-12)19(22)23/h7-11,13H,2-6H2,1H3,(H,17,21)(H,18,20)/t11-/m0/s1
InChIKeyHCLJVDLEUDLAER-NSHDSACASA-N
MW319.36 g/mol
LogP2.16
Rot. Bonds5

About N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-nitrobenzamide

N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-nitrobenzamide (PubChem CID 12074090) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-nitrobenzamide
PubChem CID12074090
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC NameN-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-nitrobenzamide
SMILESC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NC1CCCCC1
InChIInChI=1S/C16H21N3O4/c1-11(15(20)18-13-5-3-2-4-6-13)17-16(21)12-7-9-14(10-8-12)19(22)23/h7-11,13H,2-6H2,1H3,(H,17,21)(H,18,20)/t11-/m0/s1
InChIKeyHCLJVDLEUDLAER-NSHDSACASA-N
XLogP2.16
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.16
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-cyclododecyl-4-nitrobenzamide
CID 19168070
N-[1-(cyclooctylamino)-1-oxopropan-2-yl]benzamide
CID 18158922
N-[(2R)-1-(cyclooctylamino)-1-oxopropan-2-yl]furan-3-carboxamide
CID 94170401
N-cyclooctyl-3,5-dinitrobenzamide
CID 4130171
propan-2-yl (2S)-2-[(4-nitrobenzoyl)amino]propanoate
CID 14150716
N-[(2R)-3-methylbutan-2-yl]-4-nitrobenzamide
CID 92515236
(2S)-N-(cyclohexylcarbamoyl)-2-(4-nitrophenoxy)propanamide
CID 7816857
2-chloro-N-[(2S)-1-(cycloheptylamino)-3-methyl-1-oxobutan-2-yl]-5-nitrobenzamide
CID 2549179
1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide
CID 4058305
N-[(1R,2R)-2-(dimethylamino)cyclohexyl]-4-nitrobenzamide
CID 54037439
[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfanylpropanoate
CID 29328450
N-[(1S,2S)-2-hydroxycyclopentyl]-4-nitrobenzamide
CID 95562447

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-nitrobenzamide (CID 12074090) is N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-nitrobenzamide is C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NC1CCCCC1.
What is the InChIKey of N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-nitrobenzamide?
The InChIKey is HCLJVDLEUDLAER-NSHDSACASA-N. The full InChI is InChI=1S/C16H21N3O4/c1-11(15(20)18-13-5-3-2-4-6-13)17-16(21)12-7-9-14(10-8-12)19(22)23/h7-11,13H,2-6H2,1H3,(H,17,21)(H,18,20)/t11-/m0/s1.
What are the key properties of N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-nitrobenzamide?
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-nitrobenzamide has a molecular weight of 319.36 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 12074090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).