(3S)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H19NO4 — CID 94016009

IUPAC(3S)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1ccc([C@@H](C)NC(=O)[C@@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C18H19NO4/c1-12(13-7-9-14(21-2)10-8-13)19-18(20)17-11-22-15-5-3-4-6-16(15)23-17/h3-10,12,17H,11H2,1-2H3,(H,19,20)/t12-,17+/m1/s1
InChIKeyYWKPJKLGXJZKRH-PXAZEXFGSA-N
MW313.35 g/mol
LogP2.71
Rot. Bonds4

About (3S)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 94016009) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID94016009
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(3S)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1ccc([C@@H](C)NC(=O)[C@@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C18H19NO4/c1-12(13-7-9-14(21-2)10-8-13)19-18(20)17-11-22-15-5-3-4-6-16(15)23-17/h3-10,12,17H,11H2,1-2H3,(H,19,20)/t12-,17+/m1/s1
InChIKeyYWKPJKLGXJZKRH-PXAZEXFGSA-N
XLogP2.71
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 38009451
(3R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 92677021
N-[1-(4-methoxyphenoxy)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 132652408
(3R)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51542608
N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108797596
N-[1-(4-methoxyphenyl)ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 46776142
N-but-3-yn-2-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114390057
(3S)-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42534666
4-(benzenesulfonyl)-N-[1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53280681
(3R)-N-[(1R)-1-(2-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8759847
(3R)-N-[(1S)-1-(2-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8759845
(3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9120157

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 94016009) is (3S)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1ccc([C@@H](C)NC(=O)[C@@H]2COc3ccccc3O2)cc1.
What is the InChIKey of (3S)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is YWKPJKLGXJZKRH-PXAZEXFGSA-N. The full InChI is InChI=1S/C18H19NO4/c1-12(13-7-9-14(21-2)10-8-13)19-18(20)17-11-22-15-5-3-4-6-16(15)23-17/h3-10,12,17H,11H2,1-2H3,(H,19,20)/t12-,17+/m1/s1.
What are the key properties of (3S)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 313.35 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 94016009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).