N-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)-3-(3-nitrophenyl)propanamide

C23H23N3O5 — CID 23789936

IUPACN-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)-3-(3-nitrophenyl)propanamide
SMILESO=C(NC1CCCCC1)C(Cc1cccc([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H23N3O5/c27-21(24-16-8-2-1-3-9-16)20(14-15-7-6-10-17(13-15)26(30)31)25-22(28)18-11-4-5-12-19(18)23(25)29/h4-7,10-13,16,20H,1-3,8-9,14H2,(H,24,27)
InChIKeyIQHNJDHOQGCBJB-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.25
Rot. Bonds6

About N-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)-3-(3-nitrophenyl)propanamide

N-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)-3-(3-nitrophenyl)propanamide (PubChem CID 23789936) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is N-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)-3-(3-nitrophenyl)propanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)-3-(3-nitrophenyl)propanamide
PubChem CID23789936
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC NameN-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)-3-(3-nitrophenyl)propanamide
SMILESO=C(NC1CCCCC1)C(Cc1cccc([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H23N3O5/c27-21(24-16-8-2-1-3-9-16)20(14-15-7-6-10-17(13-15)26(30)31)25-22(28)18-11-4-5-12-19(18)23(25)29/h4-7,10-13,16,20H,1-3,8-9,14H2,(H,24,27)
InChIKeyIQHNJDHOQGCBJB-UHFFFAOYSA-N
XLogP3.25
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 5024298
2-[1-(azepan-1-yl)-3-(3-nitrophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione
CID 23933938
2-(1,3-dioxoisoindol-2-yl)-N-(4-methylcyclohexyl)-3-phenylpropanamide
CID 3890991
(2S)-N-(cyclohexylmethyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 2666747
N-cyclopentyl-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 4547476
[2-(cycloheptylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 55925995
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-4-nitrophenyl)-3-phenylpropanamide
CID 7067695
2-(1,3-dioxoisoindol-2-yl)-N-(3-methoxypropyl)-3-(4-nitrophenyl)propanamide
CID 3112988
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(3-hydroxyphenyl)-3-(4-nitrophenyl)propanamide
CID 1069323
1-cyclohexyl-2-[(3-nitrophenyl)methyl]guanidine
CID 62505388
(2R)-N-[(S)-cyclopentyl(phenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 1325904
2-(1,3-dioxoisoindol-2-yl)-3-phenyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]propanamide
CID 108932962

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)-3-(3-nitrophenyl)propanamide?
The IUPAC name of N-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)-3-(3-nitrophenyl)propanamide (CID 23789936) is N-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)-3-(3-nitrophenyl)propanamide.
What is the SMILES notation for N-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)-3-(3-nitrophenyl)propanamide?
The canonical SMILES for N-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)-3-(3-nitrophenyl)propanamide is O=C(NC1CCCCC1)C(Cc1cccc([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)-3-(3-nitrophenyl)propanamide?
The InChIKey is IQHNJDHOQGCBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c27-21(24-16-8-2-1-3-9-16)20(14-15-7-6-10-17(13-15)26(30)31)25-22(28)18-11-4-5-12-19(18)23(25)29/h4-7,10-13,16,20H,1-3,8-9,14H2,(H,24,27).
What are the key properties of N-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)-3-(3-nitrophenyl)propanamide?
N-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)-3-(3-nitrophenyl)propanamide has a molecular weight of 421.45 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)-3-(3-nitrophenyl)propanamide is sourced from PubChem (CID 23789936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).