2-[4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-4-yl]-N-[1-(3,5-dichlorophenyl)ethyl]propanamide

C24H28Cl2N2O3 — CID 91552841

IUPAC2-[4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-4-yl]-N-[1-(3,5-dichlorophenyl)ethyl]propanamide
SMILESCC(NC(=O)C(C)C1(c2ccc3c(c2)OCO3)CCN(C)CC1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H28Cl2N2O3/c1-15(23(29)27-16(2)17-10-19(25)13-20(26)11-17)24(6-8-28(3)9-7-24)18-4-5-21-22(12-18)31-14-30-21/h4-5,10-13,15-16H,6-9,14H2,1-3H3,(H,27,29)
InChIKeyRXNMLQSDUWIYLS-UHFFFAOYSA-N
MW463.41 g/mol
LogP5.20
Rot. Bonds5

About 2-[4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-4-yl]-N-[1-(3,5-dichlorophenyl)ethyl]propanamide

2-[4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-4-yl]-N-[1-(3,5-dichlorophenyl)ethyl]propanamide (PubChem CID 91552841) has the molecular formula C24H28Cl2N2O3 and a molecular weight of 463.41 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-4-yl]-N-[1-(3,5-dichlorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-4-yl]-N-[1-(3,5-dichlorophenyl)ethyl]propanamide
PubChem CID91552841
Molecular FormulaC24H28Cl2N2O3
Molecular Weight463.41 g/mol
Exact Mass462.15
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-4-yl]-N-[1-(3,5-dichlorophenyl)ethyl]propanamide
SMILESCC(NC(=O)C(C)C1(c2ccc3c(c2)OCO3)CCN(C)CC1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H28Cl2N2O3/c1-15(23(29)27-16(2)17-10-19(25)13-20(26)11-17)24(6-8-28(3)9-7-24)18-4-5-21-22(12-18)31-14-30-21/h4-5,10-13,15-16H,6-9,14H2,1-3H3,(H,27,29)
InChIKeyRXNMLQSDUWIYLS-UHFFFAOYSA-N
XLogP5.20
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.41
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3,5-dichlorophenyl)ethyl]-2-[4-(3-fluorophenyl)-1-methylpiperidin-4-yl]propanamide
CID 90865843
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]propanamide
CID 87688968
N-[1-(3-chloronaphthalen-1-yl)ethyl]-2-(1-methyl-4-phenylpiperidin-4-yl)propanamide
CID 91264112
(2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)-3-methylbutanamide
CID 35067201
N-[(3,5-dichlorophenyl)methyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]propanamide
CID 91011117
(2R)-2-amino-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]propanamide
CID 93043833
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 61178173
(2R)-2-amino-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-hydroxypropanamide
CID 129077537
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 16540605
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 16523264
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobutanamide
CID 62855008

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-4-yl]-N-[1-(3,5-dichlorophenyl)ethyl]propanamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-4-yl]-N-[1-(3,5-dichlorophenyl)ethyl]propanamide (CID 91552841) is 2-[4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-4-yl]-N-[1-(3,5-dichlorophenyl)ethyl]propanamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-4-yl]-N-[1-(3,5-dichlorophenyl)ethyl]propanamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-4-yl]-N-[1-(3,5-dichlorophenyl)ethyl]propanamide is CC(NC(=O)C(C)C1(c2ccc3c(c2)OCO3)CCN(C)CC1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-4-yl]-N-[1-(3,5-dichlorophenyl)ethyl]propanamide?
The InChIKey is RXNMLQSDUWIYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N2O3/c1-15(23(29)27-16(2)17-10-19(25)13-20(26)11-17)24(6-8-28(3)9-7-24)18-4-5-21-22(12-18)31-14-30-21/h4-5,10-13,15-16H,6-9,14H2,1-3H3,(H,27,29).
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-4-yl]-N-[1-(3,5-dichlorophenyl)ethyl]propanamide?
2-[4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-4-yl]-N-[1-(3,5-dichlorophenyl)ethyl]propanamide has a molecular weight of 463.41 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-4-yl]-N-[1-(3,5-dichlorophenyl)ethyl]propanamide is sourced from PubChem (CID 91552841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).