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

C20H21NO3 — CID 51729980

IUPAC(2S,3R)-2-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H]1Oc2ccccc2O[C@H]1C(=O)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C20H21NO3/c1-13-19(24-18-12-5-4-11-17(18)23-13)20(22)21-16-10-6-8-14-7-2-3-9-15(14)16/h2-5,7,9,11-13,16,19H,6,8,10H2,1H3,(H,21,22)/t13-,16-,19+/m0/s1
InChIKeyPTXWFKNFADOQRV-IYJAJMOOSA-N
MW323.39 g/mol
LogP3.41
Rot. Bonds2

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

(2S,3R)-2-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 51729980) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (2S,3R)-2-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2S,3R)-2-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID51729980
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(2S,3R)-2-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H]1Oc2ccccc2O[C@H]1C(=O)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C20H21NO3/c1-13-19(24-18-12-5-4-11-17(18)23-13)20(22)21-16-10-6-8-14-7-2-3-9-15(14)16/h2-5,7,9,11-13,16,19H,6,8,10H2,1H3,(H,21,22)/t13-,16-,19+/m0/s1
InChIKeyPTXWFKNFADOQRV-IYJAJMOOSA-N
XLogP3.41
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopentyl-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46698192
(2S,3R)-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94137013
N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]cyclopropanecarboxamide
CID 7688429
cis-(1R,2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 124670671
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl fluoride
CID 90147743
trans-(1R,2R)-2-amino-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]cyclopentane-1-carboxamide
CID 177310658
1-cyclobutyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 115617814
(2S)-5-methylsulfonyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 125042920
4-(dimethylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 4681400
1-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)cyclobutane-1-carboxylic acid
CID 81155808
1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
CID 22521198
2,3,4,5,6-pentafluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 71474180

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2S,3R)-2-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 51729980) is (2S,3R)-2-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2S,3R)-2-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2S,3R)-2-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C[C@@H]1Oc2ccccc2O[C@H]1C(=O)N[C@H]1CCCc2ccccc21.
What is the InChIKey of (2S,3R)-2-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is PTXWFKNFADOQRV-IYJAJMOOSA-N. The full InChI is InChI=1S/C20H21NO3/c1-13-19(24-18-12-5-4-11-17(18)23-13)20(22)21-16-10-6-8-14-7-2-3-9-15(14)16/h2-5,7,9,11-13,16,19H,6,8,10H2,1H3,(H,21,22)/t13-,16-,19+/m0/s1.
What are the key properties of (2S,3R)-2-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2S,3R)-2-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 323.39 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 51729980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).