(2S,3S)-N-[(1-ethylpiperidin-4-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H26N2O3 — CID 94661018

IUPAC(2S,3S)-N-[(1-ethylpiperidin-4-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCN1CCC(CNC(=O)[C@H]2Oc3ccccc3O[C@H]2C)CC1
InChIInChI=1S/C18H26N2O3/c1-3-20-10-8-14(9-11-20)12-19-18(21)17-13(2)22-15-6-4-5-7-16(15)23-17/h4-7,13-14,17H,3,8-12H2,1-2H3,(H,19,21)/t13-,17-/m0/s1
InChIKeyVCVRFIIMJKWZNI-GUYCJALGSA-N
MW318.42 g/mol
LogP2.06
Rot. Bonds4

About (2S,3S)-N-[(1-ethylpiperidin-4-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(2S,3S)-N-[(1-ethylpiperidin-4-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 94661018) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (2S,3S)-N-[(1-ethylpiperidin-4-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[(1-ethylpiperidin-4-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID94661018
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name(2S,3S)-N-[(1-ethylpiperidin-4-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCN1CCC(CNC(=O)[C@H]2Oc3ccccc3O[C@H]2C)CC1
InChIInChI=1S/C18H26N2O3/c1-3-20-10-8-14(9-11-20)12-19-18(21)17-13(2)22-15-6-4-5-7-16(15)23-17/h4-7,13-14,17H,3,8-12H2,1-2H3,(H,19,21)/t13-,17-/m0/s1
InChIKeyVCVRFIIMJKWZNI-GUYCJALGSA-N
XLogP2.06
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94066775
2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46698339
(2R,3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51886614
2-methyl-N-prop-2-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46518816
(2S,3R)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 99773637
(2S,3R)-N-[2-(ethylsulfonylamino)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 38423536
(2S,3R)-2-methyl-N-(3-phenylmethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51928027
N-[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 126918470
N-[(1-ethylpiperidin-4-yl)methyl]acetamide
CID 60968762
N-(4-hydroxycyclohexyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43394161
(2R,3S)-2-methyl-N-(4-methylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 93241067
(2R,3R)-N-[(4-carbamoyloxan-4-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94448404

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(1-ethylpiperidin-4-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2S,3S)-N-[(1-ethylpiperidin-4-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 94661018) is (2S,3S)-N-[(1-ethylpiperidin-4-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-[(1-ethylpiperidin-4-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2S,3S)-N-[(1-ethylpiperidin-4-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCN1CCC(CNC(=O)[C@H]2Oc3ccccc3O[C@H]2C)CC1.
What is the InChIKey of (2S,3S)-N-[(1-ethylpiperidin-4-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is VCVRFIIMJKWZNI-GUYCJALGSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-3-20-10-8-14(9-11-20)12-19-18(21)17-13(2)22-15-6-4-5-7-16(15)23-17/h4-7,13-14,17H,3,8-12H2,1-2H3,(H,19,21)/t13-,17-/m0/s1.
What are the key properties of (2S,3S)-N-[(1-ethylpiperidin-4-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2S,3S)-N-[(1-ethylpiperidin-4-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 318.42 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(1-ethylpiperidin-4-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 94661018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).