N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-2-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl)acetamide

C22H24ClN2O5+ — CID 4997977

IUPACN-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-2-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl)acetamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C(c1ccc(Cl)cc1)[NH+]1CCC2(CC1)OCCO2
InChIInChI=1S/C22H23ClN2O5/c23-16-3-1-15(2-4-16)20(25-9-7-22(8-10-25)29-11-12-30-22)21(26)24-17-5-6-18-19(13-17)28-14-27-18/h1-6,13,20H,7-12,14H2,(H,24,26)/p+1
InChIKeyHQOSKHNFITZBGB-UHFFFAOYSA-O
MW431.90 g/mol
LogP2.17
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-2-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl)acetamide

N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-2-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl)acetamide (PubChem CID 4997977) has the molecular formula C22H24ClN2O5+ and a molecular weight of 431.90 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-2-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-2-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl)acetamide
PubChem CID4997977
Molecular FormulaC22H24ClN2O5+
Molecular Weight431.90 g/mol
Exact Mass431.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-2-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl)acetamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C(c1ccc(Cl)cc1)[NH+]1CCC2(CC1)OCCO2
InChIInChI=1S/C22H23ClN2O5/c23-16-3-1-15(2-4-16)20(25-9-7-22(8-10-25)29-11-12-30-22)21(26)24-17-5-6-18-19(13-17)28-14-27-18/h1-6,13,20H,7-12,14H2,(H,24,26)/p+1
InChIKeyHQOSKHNFITZBGB-UHFFFAOYSA-O
XLogP2.17
TPSA70.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-N'-(3,5-dichlorophenyl)oxamide
CID 108531049
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629281
N-(1,3-benzodioxol-5-yl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide
CID 108950080
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
CID 2449031
(2R)-N-(1,3-benzodioxol-5-yl)-2-chloro-2-phenylacetamide
CID 93239229
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442
N-(1,3-benzodioxol-5-yl)-2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]acetamide
CID 18137507
1-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-fluorophenyl)urea
CID 46860085
1-[1-(4-chlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 17182454
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide
CID 22690584
N-(1,3-benzodioxol-5-yl)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-2-carboxamide
CID 109215731
(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 692455

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-2-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-2-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl)acetamide (CID 4997977) is N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-2-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-2-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-2-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl)acetamide is O=C(Nc1ccc2c(c1)OCO2)C(c1ccc(Cl)cc1)[NH+]1CCC2(CC1)OCCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-2-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl)acetamide?
The InChIKey is HQOSKHNFITZBGB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23ClN2O5/c23-16-3-1-15(2-4-16)20(25-9-7-22(8-10-25)29-11-12-30-22)21(26)24-17-5-6-18-19(13-17)28-14-27-18/h1-6,13,20H,7-12,14H2,(H,24,26)/p+1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-2-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl)acetamide?
N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-2-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl)acetamide has a molecular weight of 431.90 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-2-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl)acetamide is sourced from PubChem (CID 4997977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).