N-(1,3-benzodioxol-5-yl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide

C22H24N2O5 — CID 55598967

IUPACN-(1,3-benzodioxol-5-yl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide
SMILESCC(Nc1ccc2c(c1)OC1(CCCCC1)O2)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H24N2O5/c1-14(21(25)24-16-5-7-17-19(11-16)27-13-26-17)23-15-6-8-18-20(12-15)29-22(28-18)9-3-2-4-10-22/h5-8,11-12,14,23H,2-4,9-10,13H2,1H3,(H,24,25)
InChIKeyIRJRBQZHKYGSKH-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.29
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide

N-(1,3-benzodioxol-5-yl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide (PubChem CID 55598967) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide
PubChem CID55598967
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide
SMILESCC(Nc1ccc2c(c1)OC1(CCCCC1)O2)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H24N2O5/c1-14(21(25)24-16-5-7-17-19(11-16)27-13-26-17)23-15-6-8-18-20(12-15)29-22(28-18)9-3-2-4-10-22/h5-8,11-12,14,23H,2-4,9-10,13H2,1H3,(H,24,25)
InChIKeyIRJRBQZHKYGSKH-UHFFFAOYSA-N
XLogP4.29
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide
CID 35644022
(2S)-N-(methylcarbamoyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide
CID 35644241
(2R)-N-(2-chloro-3-pyridinyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide
CID 35644462
2-chloro-2-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 166428021
N-[1-oxo-1-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propan-2-yl]furan-3-carboxamide
CID 55831241
(2S)-2-(carbamoylamino)-3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanamide
CID 29293240
(2R)-N-(1,3-benzodioxol-5-yl)-2-(4-ethylanilino)propanamide
CID 7509615
1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 55695840
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442
N-(1,3-benzodioxol-5-yl)-2-(3,4,5-trimethoxyanilino)propanamide
CID 51167835
(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(trifluoromethyl)anilino]propanamide
CID 2443696
5-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylthiophene-2-carboxamide
CID 29365310

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide (CID 55598967) is N-(1,3-benzodioxol-5-yl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide is CC(Nc1ccc2c(c1)OC1(CCCCC1)O2)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide?
The InChIKey is IRJRBQZHKYGSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-14(21(25)24-16-5-7-17-19(11-16)27-13-26-17)23-15-6-8-18-20(12-15)29-22(28-18)9-3-2-4-10-22/h5-8,11-12,14,23H,2-4,9-10,13H2,1H3,(H,24,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide?
N-(1,3-benzodioxol-5-yl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide has a molecular weight of 396.44 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide is sourced from PubChem (CID 55598967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).