3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(1-phenylethyl)propanamide

C25H30N2O4 — CID 43065643

IUPAC3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(1-phenylethyl)propanamide
SMILESCC(NC(=O)CCN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1
InChIInChI=1S/C25H30N2O4/c1-18(19-5-3-2-4-6-19)26-24(28)11-14-27-12-9-20(10-13-27)25(29)21-7-8-22-23(17-21)31-16-15-30-22/h2-8,17-18,20H,9-16H2,1H3,(H,26,28)
InChIKeySHTVVVQEOYGFDI-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.62
Rot. Bonds7

About 3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(1-phenylethyl)propanamide

3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(1-phenylethyl)propanamide (PubChem CID 43065643) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(1-phenylethyl)propanamide.

Molecular Properties

Compound Name3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(1-phenylethyl)propanamide
PubChem CID43065643
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(1-phenylethyl)propanamide
SMILESCC(NC(=O)CCN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1
InChIInChI=1S/C25H30N2O4/c1-18(19-5-3-2-4-6-19)26-24(28)11-14-27-12-9-20(10-13-27)25(29)21-7-8-22-23(17-21)31-16-15-30-22/h2-8,17-18,20H,9-16H2,1H3,(H,26,28)
InChIKeySHTVVVQEOYGFDI-UHFFFAOYSA-N
XLogP3.62
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-phenylbutan-1-one
CID 46449744
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(2-phenoxyethyl)piperidin-4-yl]methanone
CID 17450839
N-(3,4-difluorophenyl)-3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propanamide
CID 33215602
2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 18142936
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7534852
3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(4-nitrophenyl)propanamide
CID 55521727
2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(4-phenylphenyl)acetamide
CID 26044080
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methanone
CID 71845950
2-[[2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]acetyl]amino]-N-(2-methylpropyl)benzamide
CID 26045091
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 51606566
N-[(1R)-1-phenylethyl]-3-[(3R)-3-phenylpyrrolidin-1-yl]propanamide
CID 95339552
1-benzyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine-4-carboxamide
CID 133230458

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(1-phenylethyl)propanamide?
The IUPAC name of 3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(1-phenylethyl)propanamide (CID 43065643) is 3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(1-phenylethyl)propanamide.
What is the SMILES notation for 3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(1-phenylethyl)propanamide?
The canonical SMILES for 3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(1-phenylethyl)propanamide is CC(NC(=O)CCN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1.
What is the InChIKey of 3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(1-phenylethyl)propanamide?
The InChIKey is SHTVVVQEOYGFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-18(19-5-3-2-4-6-19)26-24(28)11-14-27-12-9-20(10-13-27)25(29)21-7-8-22-23(17-21)31-16-15-30-22/h2-8,17-18,20H,9-16H2,1H3,(H,26,28).
What are the key properties of 3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(1-phenylethyl)propanamide?
3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(1-phenylethyl)propanamide has a molecular weight of 422.53 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(1-phenylethyl)propanamide is sourced from PubChem (CID 43065643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).