5-chloro-N-[(2S)-5-methylhexan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C16H22ClNO3 — CID 32652358

IUPAC5-chloro-N-[(2S)-5-methylhexan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCC(C)CC[C@H](C)NC(=O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C16H22ClNO3/c1-10(2)4-5-11(3)18-16(19)12-8-13(17)15-14(9-12)20-6-7-21-15/h8-11H,4-7H2,1-3H3,(H,18,19)/t11-/m0/s1
InChIKeyMCKOWVQVSUSKDT-NSHDSACASA-N
MW311.81 g/mol
LogP3.67
Rot. Bonds5

About 5-chloro-N-[(2S)-5-methylhexan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

5-chloro-N-[(2S)-5-methylhexan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 32652358) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-5-methylhexan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-5-methylhexan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID32652358
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name5-chloro-N-[(2S)-5-methylhexan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCC(C)CC[C@H](C)NC(=O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C16H22ClNO3/c1-10(2)4-5-11(3)18-16(19)12-8-13(17)15-14(9-12)20-6-7-21-15/h8-11H,4-7H2,1-3H3,(H,18,19)/t11-/m0/s1
InChIKeyMCKOWVQVSUSKDT-NSHDSACASA-N
XLogP3.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-chloro-N-[(2S)-5-methylhexan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide with MolForge

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Related Compounds

5-chloro-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27648173
N-butan-2-yl-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46612079
7-chloro-N-(6-methylheptan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 46515788
(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 54990844
5-chloro-N-[(2R)-1-(furan-2-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 51938289
2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-hydroxybutanoic acid
CID 43238842
(2S,3R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-hydroxybutanoic acid
CID 104964879
5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 43236687
2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-hydroxybutanoic acid
CID 61244380
diethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanedioate
CID 33245236
5-chloro-N-(3-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 65036686
7-chloro-N-[(2S)-1-methoxypropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 34834045

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-5-methylhexan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-chloro-N-[(2S)-5-methylhexan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 32652358) is 5-chloro-N-[(2S)-5-methylhexan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2S)-5-methylhexan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S)-5-methylhexan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is CC(C)CC[C@H](C)NC(=O)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 5-chloro-N-[(2S)-5-methylhexan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is MCKOWVQVSUSKDT-NSHDSACASA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-10(2)4-5-11(3)18-16(19)12-8-13(17)15-14(9-12)20-6-7-21-15/h8-11H,4-7H2,1-3H3,(H,18,19)/t11-/m0/s1.
What are the key properties of 5-chloro-N-[(2S)-5-methylhexan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-chloro-N-[(2S)-5-methylhexan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 311.81 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-5-methylhexan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 32652358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).