N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-1-(2-methylbenzoyl)piperidine-4-carboxamide

C25H30N2O4 — CID 2525529

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-1-(2-methylbenzoyl)piperidine-4-carboxamide
SMILESCCN(C[C@H]1COc2ccccc2O1)C(=O)C1CCN(C(=O)c2ccccc2C)CC1
InChIInChI=1S/C25H30N2O4/c1-3-26(16-20-17-30-22-10-6-7-11-23(22)31-20)24(28)19-12-14-27(15-13-19)25(29)21-9-5-4-8-18(21)2/h4-11,19-20H,3,12-17H2,1-2H3/t20-/m0/s1
InChIKeyARYISODSDFYOPG-FQEVSTJZSA-N
MW422.53 g/mol
LogP3.54
Rot. Bonds5

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-1-(2-methylbenzoyl)piperidine-4-carboxamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-1-(2-methylbenzoyl)piperidine-4-carboxamide (PubChem CID 2525529) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-1-(2-methylbenzoyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-1-(2-methylbenzoyl)piperidine-4-carboxamide
PubChem CID2525529
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-1-(2-methylbenzoyl)piperidine-4-carboxamide
SMILESCCN(C[C@H]1COc2ccccc2O1)C(=O)C1CCN(C(=O)c2ccccc2C)CC1
InChIInChI=1S/C25H30N2O4/c1-3-26(16-20-17-30-22-10-6-7-11-23(22)31-20)24(28)19-12-14-27(15-13-19)25(29)21-9-5-4-8-18(21)2/h4-11,19-20H,3,12-17H2,1-2H3/t20-/m0/s1
InChIKeyARYISODSDFYOPG-FQEVSTJZSA-N
XLogP3.54
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-ethylpiperidine-4-carboxamide
CID 55413369
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-hydroxybenzamide
CID 112791959
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpyrrolidine-2-carboxamide;hydrochloride
CID 119291099
(2S)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpyrrolidine-2-carboxamide;hydrochloride
CID 119291108
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 60718700
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpropanamide
CID 43167892
N-ethyl-1-(2-methylbenzoyl)-N-(3-methylphenyl)piperidine-4-carboxamide
CID 113008859
2-anilino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 119683221
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]urea
CID 60547355
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 31985666
1-(2-bromobenzoyl)-N,N-dipropylpiperidine-4-carboxamide
CID 113005882
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpropanamide;hydrochloride
CID 119267933

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-1-(2-methylbenzoyl)piperidine-4-carboxamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-1-(2-methylbenzoyl)piperidine-4-carboxamide (CID 2525529) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-1-(2-methylbenzoyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-1-(2-methylbenzoyl)piperidine-4-carboxamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-1-(2-methylbenzoyl)piperidine-4-carboxamide is CCN(C[C@H]1COc2ccccc2O1)C(=O)C1CCN(C(=O)c2ccccc2C)CC1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-1-(2-methylbenzoyl)piperidine-4-carboxamide?
The InChIKey is ARYISODSDFYOPG-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-3-26(16-20-17-30-22-10-6-7-11-23(22)31-20)24(28)19-12-14-27(15-13-19)25(29)21-9-5-4-8-18(21)2/h4-11,19-20H,3,12-17H2,1-2H3/t20-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-1-(2-methylbenzoyl)piperidine-4-carboxamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-1-(2-methylbenzoyl)piperidine-4-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-1-(2-methylbenzoyl)piperidine-4-carboxamide is sourced from PubChem (CID 2525529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).