N-cyclooctyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide

C20H29NO3 — CID 86944075

IUPACN-cyclooctyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
SMILESO=C(CCc1ccc2c(c1)OCCCO2)NC1CCCCCCC1
InChIInChI=1S/C20H29NO3/c22-20(21-17-7-4-2-1-3-5-8-17)12-10-16-9-11-18-19(15-16)24-14-6-13-23-18/h9,11,15,17H,1-8,10,12-14H2,(H,21,22)
InChIKeyPYRAGAGKGCMKIF-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.01
Rot. Bonds4

About N-cyclooctyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide

N-cyclooctyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide (PubChem CID 86944075) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is N-cyclooctyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide.

Molecular Properties

Compound NameN-cyclooctyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
PubChem CID86944075
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC NameN-cyclooctyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
SMILESO=C(CCc1ccc2c(c1)OCCCO2)NC1CCCCCCC1
InChIInChI=1S/C20H29NO3/c22-20(21-17-7-4-2-1-3-5-8-17)12-10-16-9-11-18-19(15-16)24-14-6-13-23-18/h9,11,15,17H,1-8,10,12-14H2,(H,21,22)
InChIKeyPYRAGAGKGCMKIF-UHFFFAOYSA-N
XLogP4.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclohexyl-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]urea
CID 110775706
N-cyclohexyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide
CID 18108649
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]propanamide
CID 86945191
N-(1-benzylpiperidin-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 86945147
N-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide
CID 17453954
N-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 17392024
N-(3-cyclopentylpropyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 86944237
N-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 86944672
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 86944312
3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]propanamide
CID 104956680
3-(1,3-benzodioxol-5-yl)-N-(1-cyclopropylpiperidin-4-yl)propanamide
CID 43051485
N-cyclopentyl-2-(3,4-dihydro-2H-chromen-6-yl)acetamide
CID 110771100

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide?
The IUPAC name of N-cyclooctyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide (CID 86944075) is N-cyclooctyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide.
What is the SMILES notation for N-cyclooctyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide?
The canonical SMILES for N-cyclooctyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide is O=C(CCc1ccc2c(c1)OCCCO2)NC1CCCCCCC1.
What is the InChIKey of N-cyclooctyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide?
The InChIKey is PYRAGAGKGCMKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c22-20(21-17-7-4-2-1-3-5-8-17)12-10-16-9-11-18-19(15-16)24-14-6-13-23-18/h9,11,15,17H,1-8,10,12-14H2,(H,21,22).
What are the key properties of N-cyclooctyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide?
N-cyclooctyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide has a molecular weight of 331.46 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide is sourced from PubChem (CID 86944075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).