N-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)butyl]benzamide

C23H26N2O4 — CID 46664862

IUPACN-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)butyl]benzamide
SMILESO=C(CCCNC(=O)c1ccccc1)Nc1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C23H26N2O4/c26-21(10-7-15-24-22(27)17-8-3-1-4-9-17)25-18-11-12-19-20(16-18)29-23(28-19)13-5-2-6-14-23/h1,3-4,8-9,11-12,16H,2,5-7,10,13-15H2,(H,24,27)(H,25,26)
InChIKeyMLQIMSFWYSFNFW-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.27
Rot. Bonds6

About N-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)butyl]benzamide

N-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)butyl]benzamide (PubChem CID 46664862) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is N-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)butyl]benzamide.

Molecular Properties

Compound NameN-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)butyl]benzamide
PubChem CID46664862
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC NameN-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)butyl]benzamide
SMILESO=C(CCCNC(=O)c1ccccc1)Nc1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C23H26N2O4/c26-21(10-7-15-24-22(27)17-8-3-1-4-9-17)25-18-11-12-19-20(16-18)29-23(28-19)13-5-2-6-14-23/h1,3-4,8-9,11-12,16H,2,5-7,10,13-15H2,(H,24,27)(H,25,26)
InChIKeyMLQIMSFWYSFNFW-UHFFFAOYSA-N
XLogP4.27
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)butyl]thiophene-2-carboxamide
CID 42280483
4-bromo-N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]benzamide
CID 43000654
4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylcarbamoylamino)butanoic acid
CID 122075122
N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]thiophene-3-carboxamide
CID 42280503
4-fluoro-N-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl]benzamide
CID 24647250
1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)butyl]urea
CID 46786136
N',N'-dipropyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpentanediamide
CID 56538840
3,5-dimethyl-N-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl]benzamide
CID 24646089
3-[[(E)-2-phenylethenyl]sulfonylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide
CID 30395262
N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]cyclopentanecarboxamide
CID 39928678
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 3-phenylpropanoate
CID 7516902
2-[[(1R)-1-phenylethyl]amino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 9248531

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)butyl]benzamide?
The IUPAC name of N-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)butyl]benzamide (CID 46664862) is N-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)butyl]benzamide.
What is the SMILES notation for N-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)butyl]benzamide?
The canonical SMILES for N-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)butyl]benzamide is O=C(CCCNC(=O)c1ccccc1)Nc1ccc2c(c1)OC1(CCCCC1)O2.
What is the InChIKey of N-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)butyl]benzamide?
The InChIKey is MLQIMSFWYSFNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c26-21(10-7-15-24-22(27)17-8-3-1-4-9-17)25-18-11-12-19-20(16-18)29-23(28-19)13-5-2-6-14-23/h1,3-4,8-9,11-12,16H,2,5-7,10,13-15H2,(H,24,27)(H,25,26).
What are the key properties of N-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)butyl]benzamide?
N-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)butyl]benzamide has a molecular weight of 394.47 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)butyl]benzamide is sourced from PubChem (CID 46664862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).