N-(4-ethylcyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C18H25NO3 — CID 112816440

IUPACN-(4-ethylcyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCCC1CCC(NC(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C18H25NO3/c1-2-13-4-7-15(8-5-13)19-18(20)14-6-9-16-17(12-14)22-11-3-10-21-16/h6,9,12-13,15H,2-5,7-8,10-11H2,1H3,(H,19,20)
InChIKeyQXAXNGRBRMQTES-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.55
Rot. Bonds3

About N-(4-ethylcyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-(4-ethylcyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 112816440) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is N-(4-ethylcyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-(4-ethylcyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID112816440
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC NameN-(4-ethylcyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCCC1CCC(NC(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C18H25NO3/c1-2-13-4-7-15(8-5-13)19-18(20)14-6-9-16-17(12-14)22-11-3-10-21-16/h6,9,12-13,15H,2-5,7-8,10-11H2,1H3,(H,19,20)
InChIKeyQXAXNGRBRMQTES-UHFFFAOYSA-N
XLogP3.55
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-benzylpiperidin-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 2814953
N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 51180619
N-(4-aminocyclohexyl)-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 71643856
N-[(3R)-1-cyclopropylpyrrolidin-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 94796962
4-amino-N-(4-ethylcyclohexyl)-3-hydroxybenzamide
CID 107074880
3-amino-4-(dimethylamino)-N-(4-ethylcyclohexyl)benzamide
CID 61466151
N-cyclopropyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 71942700
N-(4-ethylcyclohexyl)-4-(methylamino)benzamide
CID 62179103
N-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide
CID 17453954
N-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-nitrobenzamide
CID 133286961
N-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 54579739
N-cyclohexyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide
CID 18108649

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylcyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-(4-ethylcyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 112816440) is N-(4-ethylcyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-(4-ethylcyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-(4-ethylcyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is CCC1CCC(NC(=O)c2ccc3c(c2)OCCCO3)CC1.
What is the InChIKey of N-(4-ethylcyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is QXAXNGRBRMQTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-2-13-4-7-15(8-5-13)19-18(20)14-6-9-16-17(12-14)22-11-3-10-21-16/h6,9,12-13,15H,2-5,7-8,10-11H2,1H3,(H,19,20).
What are the key properties of N-(4-ethylcyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-(4-ethylcyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 303.40 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylcyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 112816440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).