N-cyclohexyl-4-(3-nitro-4-propanoylphenoxy)hexanamide

C21H30N2O5 — CID 57032690

IUPACN-cyclohexyl-4-(3-nitro-4-propanoylphenoxy)hexanamide
SMILESCCC(=O)c1ccc(OC(CC)CCC(=O)NC2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H30N2O5/c1-3-16(11-13-21(25)22-15-8-6-5-7-9-15)28-17-10-12-18(20(24)4-2)19(14-17)23(26)27/h10,12,14-16H,3-9,11,13H2,1-2H3,(H,22,25)
InChIKeyLNVSHDBHZPNDGW-UHFFFAOYSA-N
MW390.48 g/mol
LogP4.57
Rot. Bonds10

About N-cyclohexyl-4-(3-nitro-4-propanoylphenoxy)hexanamide

N-cyclohexyl-4-(3-nitro-4-propanoylphenoxy)hexanamide (PubChem CID 57032690) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is N-cyclohexyl-4-(3-nitro-4-propanoylphenoxy)hexanamide.

Molecular Properties

Compound NameN-cyclohexyl-4-(3-nitro-4-propanoylphenoxy)hexanamide
PubChem CID57032690
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC NameN-cyclohexyl-4-(3-nitro-4-propanoylphenoxy)hexanamide
SMILESCCC(=O)c1ccc(OC(CC)CCC(=O)NC2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H30N2O5/c1-3-16(11-13-21(25)22-15-8-6-5-7-9-15)28-17-10-12-18(20(24)4-2)19(14-17)23(26)27/h10,12,14-16H,3-9,11,13H2,1-2H3,(H,22,25)
InChIKeyLNVSHDBHZPNDGW-UHFFFAOYSA-N
XLogP4.57
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.57
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'}

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Related Compounds

N-cycloheptyl-2-(4-propanoylphenoxy)acetamide
CID 2549658
2-(3-chloro-4-nitrophenoxy)-N-cyclohexylacetamide
CID 78977054
2-[2-(cyclohexylamino)-2-oxoethoxy]-N-(4-methoxy-2-nitrophenyl)benzamide
CID 2961701
[2-(cycloheptylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2570393
1-(2,4-dinitrophenyl)propan-1-one
CID 606980
1-[4-(2-methylpentoxy)-2-nitrophenyl]ethanone
CID 103283993
N-cyclohexyl-3-(3-methylsulfonyl-4-nitroanilino)propanamide
CID 133400732
[2-(cyclohexylamino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193939
[2-(cyclohexylamino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 7855189
N-cyclooctyl-2-(2,4-dimethyl-5-nitroanilino)acetamide
CID 112768188
N-cyclooctyl-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 35532421
N-cyclooctyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36681735

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-(3-nitro-4-propanoylphenoxy)hexanamide?
The IUPAC name of N-cyclohexyl-4-(3-nitro-4-propanoylphenoxy)hexanamide (CID 57032690) is N-cyclohexyl-4-(3-nitro-4-propanoylphenoxy)hexanamide.
What is the SMILES notation for N-cyclohexyl-4-(3-nitro-4-propanoylphenoxy)hexanamide?
The canonical SMILES for N-cyclohexyl-4-(3-nitro-4-propanoylphenoxy)hexanamide is CCC(=O)c1ccc(OC(CC)CCC(=O)NC2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of N-cyclohexyl-4-(3-nitro-4-propanoylphenoxy)hexanamide?
The InChIKey is LNVSHDBHZPNDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-3-16(11-13-21(25)22-15-8-6-5-7-9-15)28-17-10-12-18(20(24)4-2)19(14-17)23(26)27/h10,12,14-16H,3-9,11,13H2,1-2H3,(H,22,25).
What are the key properties of N-cyclohexyl-4-(3-nitro-4-propanoylphenoxy)hexanamide?
N-cyclohexyl-4-(3-nitro-4-propanoylphenoxy)hexanamide has a molecular weight of 390.48 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-(3-nitro-4-propanoylphenoxy)hexanamide is sourced from PubChem (CID 57032690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).