N-[1-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide

C29H38N2O5 — CID 45193521

IUPACN-[1-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide
SMILESCOc1cccc(CC(C2CCN(C(=O)C3COc4ccccc4O3)CC2)N(C)C(=O)CC(C)C)c1
InChIInChI=1S/C29H38N2O5/c1-20(2)16-28(32)30(3)24(18-21-8-7-9-23(17-21)34-4)22-12-14-31(15-13-22)29(33)27-19-35-25-10-5-6-11-26(25)36-27/h5-11,17,20,22,24,27H,12-16,18-19H2,1-4H3
InChIKeyOQQWAMCPWVEOMX-UHFFFAOYSA-N
MW494.63 g/mol
LogP4.19
Rot. Bonds8

About N-[1-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide

N-[1-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide (PubChem CID 45193521) has the molecular formula C29H38N2O5 and a molecular weight of 494.63 g/mol. Its IUPAC name is N-[1-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[1-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide
PubChem CID45193521
Molecular FormulaC29H38N2O5
Molecular Weight494.63 g/mol
Exact Mass494.28
IUPAC NameN-[1-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide
SMILESCOc1cccc(CC(C2CCN(C(=O)C3COc4ccccc4O3)CC2)N(C)C(=O)CC(C)C)c1
InChIInChI=1S/C29H38N2O5/c1-20(2)16-28(32)30(3)24(18-21-8-7-9-23(17-21)34-4)22-12-14-31(15-13-22)29(33)27-19-35-25-10-5-6-11-26(25)36-27/h5-11,17,20,22,24,27H,12-16,18-19H2,1-4H3
InChIKeyOQQWAMCPWVEOMX-UHFFFAOYSA-N
XLogP4.19
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-[1-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide
CID 42464516
N-[2-(3-methoxyphenyl)-1-[1-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]piperidin-4-yl]ethyl]-N,3-dimethylbutanamide
CID 45169108
N-[(1S)-1-[1-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]-2-phenylethyl]-N-methylpyridine-2-carboxamide
CID 26332911
N-[(1R)-1-[1-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]-2-phenylethyl]-N-methylpyridine-2-carboxamide
CID 26332908
N-[1-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide
CID 45186800
N-[1-[1-(5-fluoro-1H-indole-2-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide
CID 45250740
(3R)-N-[(3-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8960536
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(3-methoxyphenyl)piperidin-1-yl]methanone
CID 66727415
N-[(1R)-2-(3-methoxyphenyl)-1-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 42433571
N-[(1S)-1-[1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide
CID 42343254
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(1-phenylpropan-2-yl)piperazin-1-yl]methanone
CID 134109844
N-[1-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methylcyclopropanecarboxamide
CID 45225107

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide?
The IUPAC name of N-[1-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide (CID 45193521) is N-[1-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide.
What is the SMILES notation for N-[1-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide?
The canonical SMILES for N-[1-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide is COc1cccc(CC(C2CCN(C(=O)C3COc4ccccc4O3)CC2)N(C)C(=O)CC(C)C)c1.
What is the InChIKey of N-[1-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide?
The InChIKey is OQQWAMCPWVEOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O5/c1-20(2)16-28(32)30(3)24(18-21-8-7-9-23(17-21)34-4)22-12-14-31(15-13-22)29(33)27-19-35-25-10-5-6-11-26(25)36-27/h5-11,17,20,22,24,27H,12-16,18-19H2,1-4H3.
What are the key properties of N-[1-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide?
N-[1-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide has a molecular weight of 494.63 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide is sourced from PubChem (CID 45193521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).