N-[3-[(1S)-1-methoxyethyl]phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C18H19NO4 — CID 95302089

IUPACN-[3-[(1S)-1-methoxyethyl]phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCO[C@@H](C)c1cccc(NC(=O)c2cccc3c2OCCO3)c1
InChIInChI=1S/C18H19NO4/c1-12(21-2)13-5-3-6-14(11-13)19-18(20)15-7-4-8-16-17(15)23-10-9-22-16/h3-8,11-12H,9-10H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyALMCPWXFZVOYLD-LBPRGKRZSA-N
MW313.35 g/mol
LogP3.42
Rot. Bonds4

About N-[3-[(1S)-1-methoxyethyl]phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[3-[(1S)-1-methoxyethyl]phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 95302089) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is N-[3-[(1S)-1-methoxyethyl]phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(1S)-1-methoxyethyl]phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID95302089
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC NameN-[3-[(1S)-1-methoxyethyl]phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCO[C@@H](C)c1cccc(NC(=O)c2cccc3c2OCCO3)c1
InChIInChI=1S/C18H19NO4/c1-12(21-2)13-5-3-6-14(11-13)19-18(20)15-7-4-8-16-17(15)23-10-9-22-16/h3-8,11-12H,9-10H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyALMCPWXFZVOYLD-LBPRGKRZSA-N
XLogP3.42
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 ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)benzoate
CID 110699611
N-[1-(3-benzamidophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 60596568
N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 52773243
N-[3-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 114307285
N-(2-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 110699600
2-hydroxy-N-[3-(1-methoxyethyl)phenyl]-3-nitrobenzamide
CID 102560035
N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 136528043
N-(3,5-difluoro-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 60610928
(2R)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propanoic acid
CID 54991570
N-[(2R)-1-amino-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 95339712
N-[3-[(1R)-1-methoxyethyl]phenyl]-7-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 125458978
N-[3-[(1S)-1-methoxyethyl]phenyl]-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
CID 95290166

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S)-1-methoxyethyl]phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-[3-[(1S)-1-methoxyethyl]phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 95302089) is N-[3-[(1S)-1-methoxyethyl]phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-[3-[(1S)-1-methoxyethyl]phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-[3-[(1S)-1-methoxyethyl]phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is CO[C@@H](C)c1cccc(NC(=O)c2cccc3c2OCCO3)c1.
What is the InChIKey of N-[3-[(1S)-1-methoxyethyl]phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is ALMCPWXFZVOYLD-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19NO4/c1-12(21-2)13-5-3-6-14(11-13)19-18(20)15-7-4-8-16-17(15)23-10-9-22-16/h3-8,11-12H,9-10H2,1-2H3,(H,19,20)/t12-/m0/s1.
What are the key properties of N-[3-[(1S)-1-methoxyethyl]phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-[3-[(1S)-1-methoxyethyl]phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 313.35 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S)-1-methoxyethyl]phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 95302089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).