3-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide

C23H25ClN2O5 — CID 70763395

IUPAC3-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CCC1CCCN(C(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C23H25ClN2O5/c1-29-19-8-6-17(24)12-18(19)25-22(27)9-4-15-3-2-10-26(13-15)23(28)16-5-7-20-21(11-16)31-14-30-20/h5-8,11-12,15H,2-4,9-10,13-14H2,1H3,(H,25,27)
InChIKeyDXSYYBWVMLQXLJ-UHFFFAOYSA-N
MW444.92 g/mol
LogP4.35
Rot. Bonds6

About 3-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide

3-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide (PubChem CID 70763395) has the molecular formula C23H25ClN2O5 and a molecular weight of 444.92 g/mol. Its IUPAC name is 3-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
PubChem CID70763395
Molecular FormulaC23H25ClN2O5
Molecular Weight444.92 g/mol
Exact Mass444.15
IUPAC Name3-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CCC1CCCN(C(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C23H25ClN2O5/c1-29-19-8-6-17(24)12-18(19)25-22(27)9-4-15-3-2-10-26(13-15)23(28)16-5-7-20-21(11-16)31-14-30-20/h5-8,11-12,15H,2-4,9-10,13-14H2,1H3,(H,25,27)
InChIKeyDXSYYBWVMLQXLJ-UHFFFAOYSA-N
XLogP4.35
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-3-[(3S)-1-[3-(dimethylamino)benzoyl]piperidin-3-yl]propanamide
CID 25274792
N-(5-chloro-2-methoxyphenyl)-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-3-yl]propanamide
CID 45197857
N-(5-chloro-2-methoxyphenyl)-3-[(3S)-1-(2-methylbenzoyl)piperidin-3-yl]propanamide
CID 42193450
N-(5-chloro-2-methoxyphenyl)-3-[(3R)-1-(quinoline-3-carbonyl)piperidin-3-yl]propanamide
CID 42565918
(3S)-3-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]-N-(2-methoxyethyl)piperidine-1-carboxamide
CID 97278510
N-(5-chloro-2-methoxyphenyl)-3-[(3R)-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]propanamide
CID 25277586
N-(5-chloro-2-methoxyphenyl)-3-[(3R)-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-3-yl]propanamide
CID 25486961
N-(5-chloro-2-methoxyphenyl)-3-[(3R)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]propanamide
CID 25477368
N-(5-chloro-2-methoxyphenyl)-3-[1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]propanamide
CID 45191588
N-(5-chloro-2-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 775353
N-(5-chloro-2-methoxyphenyl)-3-[(3S)-1-propylsulfonylpiperidin-3-yl]propanamide
CID 97280553
N-(5-chloro-2-methoxyphenyl)-3-[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]propanamide
CID 72931584

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide?
The IUPAC name of 3-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide (CID 70763395) is 3-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide.
What is the SMILES notation for 3-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide?
The canonical SMILES for 3-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide is COc1ccc(Cl)cc1NC(=O)CCC1CCCN(C(=O)c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 3-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide?
The InChIKey is DXSYYBWVMLQXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O5/c1-29-19-8-6-17(24)12-18(19)25-22(27)9-4-15-3-2-10-26(13-15)23(28)16-5-7-20-21(11-16)31-14-30-20/h5-8,11-12,15H,2-4,9-10,13-14H2,1H3,(H,25,27).
What are the key properties of 3-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide?
3-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide has a molecular weight of 444.92 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide is sourced from PubChem (CID 70763395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).