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

C18H19NO4 — CID 94633935

IUPAC(3S)-N-[2-(2-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccccc1OCCNC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H19NO4/c1-13-6-2-3-7-14(13)21-11-10-19-18(20)17-12-22-15-8-4-5-9-16(15)23-17/h2-9,17H,10-12H2,1H3,(H,19,20)/t17-/m0/s1
InChIKeyAQAPKNOZSDTRNG-KRWDZBQOSA-N
MW313.35 g/mol
LogP2.33
Rot. Bonds5

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

(3S)-N-[2-(2-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 94633935) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (3S)-N-[2-(2-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(2-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID94633935
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(3S)-N-[2-(2-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccccc1OCCNC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H19NO4/c1-13-6-2-3-7-14(13)21-11-10-19-18(20)17-12-22-15-8-4-5-9-16(15)23-17/h2-9,17H,10-12H2,1H3,(H,19,20)/t17-/m0/s1
InChIKeyAQAPKNOZSDTRNG-KRWDZBQOSA-N
XLogP2.33
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]urea
CID 60547355
N-[2-(2-bromoethoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 113274368
N-[[2-(2-methylphenoxy)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 56749217
(3S)-N-(2-cycloheptyloxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 129380053
N-[2-(2-methylphenoxy)ethyl]cyclobutanecarboxamide
CID 113099100
N-(3-aminopropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 119407559
N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62664381
N-(6-hydroxyhexyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108808787
N-[2-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 110700805
N'-(3-methoxy-4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 46671173
(3R)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94353144
(3S)-N-[3-(methanesulfonamido)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94005333

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(2-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(2-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 94633935) is (3S)-N-[2-(2-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(2-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(2-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1ccccc1OCCNC(=O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-[2-(2-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is AQAPKNOZSDTRNG-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19NO4/c1-13-6-2-3-7-14(13)21-11-10-19-18(20)17-12-22-15-8-4-5-9-16(15)23-17/h2-9,17H,10-12H2,1H3,(H,19,20)/t17-/m0/s1.
What are the key properties of (3S)-N-[2-(2-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[2-(2-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 313.35 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(2-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 94633935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).