(3S)-N,N-di(propan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C15H21NO3 — CID 95989083

IUPAC(3S)-N,N-di(propan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)N(C(=O)[C@@H]1COc2ccccc2O1)C(C)C
InChIInChI=1S/C15H21NO3/c1-10(2)16(11(3)4)15(17)14-9-18-12-7-5-6-8-13(12)19-14/h5-8,10-11,14H,9H2,1-4H3/t14-/m0/s1
InChIKeyLICOJJXOEQHUIC-AWEZNQCLSA-N
MW263.34 g/mol
LogP2.47
Rot. Bonds3

About (3S)-N,N-di(propan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N,N-di(propan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 95989083) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (3S)-N,N-di(propan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N,N-di(propan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID95989083
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(3S)-N,N-di(propan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)N(C(=O)[C@@H]1COc2ccccc2O1)C(C)C
InChIInChI=1S/C15H21NO3/c1-10(2)16(11(3)4)15(17)14-9-18-12-7-5-6-8-13(12)19-14/h5-8,10-11,14H,9H2,1-4H3/t14-/m0/s1
InChIKeyLICOJJXOEQHUIC-AWEZNQCLSA-N
XLogP2.47
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134057912
N-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 17015071
N-benzhydryl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4212192
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677
N,N-bis(2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 44883375
2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetic acid
CID 63651788
[(2S)-1-amino-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861815
potassium 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 19205447
N-(2-cyanopropyl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 47071522
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-ethylpentan-1-one
CID 82919719
N-(2-chloroethyl)-N-pentan-3-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 63395897
N-but-3-yn-2-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114390057

Frequently Asked Questions

What is the IUPAC name of (3S)-N,N-di(propan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N,N-di(propan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 95989083) is (3S)-N,N-di(propan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N,N-di(propan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N,N-di(propan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(C)N(C(=O)[C@@H]1COc2ccccc2O1)C(C)C.
What is the InChIKey of (3S)-N,N-di(propan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is LICOJJXOEQHUIC-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10(2)16(11(3)4)15(17)14-9-18-12-7-5-6-8-13(12)19-14/h5-8,10-11,14H,9H2,1-4H3/t14-/m0/s1.
What are the key properties of (3S)-N,N-di(propan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N,N-di(propan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 263.34 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,N-di(propan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 95989083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).