7-chloro-N-(6-methylheptan-2-yl)-1,3-benzodioxole-5-carboxamide

C16H22ClNO3 — CID 46515788

IUPAC7-chloro-N-(6-methylheptan-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCC(C)CCCC(C)NC(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C16H22ClNO3/c1-10(2)5-4-6-11(3)18-16(19)12-7-13(17)15-14(8-12)20-9-21-15/h7-8,10-11H,4-6,9H2,1-3H3,(H,18,19)
InChIKeyMBCCOLDOOZRNHP-UHFFFAOYSA-N
MW311.81 g/mol
LogP4.01
Rot. Bonds6

About 7-chloro-N-(6-methylheptan-2-yl)-1,3-benzodioxole-5-carboxamide

7-chloro-N-(6-methylheptan-2-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 46515788) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 7-chloro-N-(6-methylheptan-2-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-(6-methylheptan-2-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID46515788
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name7-chloro-N-(6-methylheptan-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCC(C)CCCC(C)NC(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C16H22ClNO3/c1-10(2)5-4-6-11(3)18-16(19)12-7-13(17)15-14(8-12)20-9-21-15/h7-8,10-11H,4-6,9H2,1-3H3,(H,18,19)
InChIKeyMBCCOLDOOZRNHP-UHFFFAOYSA-N
XLogP4.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-N-[(2S)-5-methylhexan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 32652358
7-chloro-N-[(2S)-1-methoxypropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 34834045
7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 39754944
7-chloro-N-[(1S)-1-cyclopropylethyl]-1,3-benzodioxole-5-carboxamide
CID 51465630
7-chloro-N-[(2R)-1-(furan-2-yl)propan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 51938287
7-chloro-N-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide
CID 83032162
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-[1-(4-fluorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46654256
7-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 115884380
(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 54990844
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 40767517

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(6-methylheptan-2-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-N-(6-methylheptan-2-yl)-1,3-benzodioxole-5-carboxamide (CID 46515788) is 7-chloro-N-(6-methylheptan-2-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-N-(6-methylheptan-2-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-N-(6-methylheptan-2-yl)-1,3-benzodioxole-5-carboxamide is CC(C)CCCC(C)NC(=O)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 7-chloro-N-(6-methylheptan-2-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is MBCCOLDOOZRNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-10(2)5-4-6-11(3)18-16(19)12-7-13(17)15-14(8-12)20-9-21-15/h7-8,10-11H,4-6,9H2,1-3H3,(H,18,19).
What are the key properties of 7-chloro-N-(6-methylheptan-2-yl)-1,3-benzodioxole-5-carboxamide?
7-chloro-N-(6-methylheptan-2-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 311.81 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(6-methylheptan-2-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46515788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).