3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]propanamide

C23H34N2O4 — CID 86945191

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]propanamide
SMILESCCC(CC)C(=O)N1CCC(NC(=O)CCc2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C23H34N2O4/c1-3-18(4-2)23(27)25-12-10-19(11-13-25)24-22(26)9-7-17-6-8-20-21(16-17)29-15-5-14-28-20/h6,8,16,18-19H,3-5,7,9-15H2,1-2H3,(H,24,26)
InChIKeyCRZGPYSVYZDAKL-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.32
Rot. Bonds7

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]propanamide

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]propanamide (PubChem CID 86945191) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]propanamide.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]propanamide
PubChem CID86945191
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]propanamide
SMILESCCC(CC)C(=O)N1CCC(NC(=O)CCc2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C23H34N2O4/c1-3-18(4-2)23(27)25-12-10-19(11-13-25)24-22(26)9-7-17-6-8-20-21(16-17)29-15-5-14-28-20/h6,8,16,18-19H,3-5,7,9-15H2,1-2H3,(H,24,26)
InChIKeyCRZGPYSVYZDAKL-UHFFFAOYSA-N
XLogP3.32
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclooctyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 86944075
N-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(4-methoxyphenyl)propanamide
CID 55949745
N-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 86944672
N-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl]-3-phenylpropanamide
CID 46456295
3-(1,3-benzodioxol-5-yl)-N-(1-cyclopropylpiperidin-4-yl)propanamide
CID 43051485
N-(1-benzylpiperidin-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 86945147
N-[1-(2-ethylhexanoyl)piperidin-4-yl]-3-phenylpropanamide
CID 55962161
N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 86944576
N-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(5-phenylfuran-2-yl)propanamide
CID 55949747
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpropanamide
CID 18121372
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-3-one
CID 64520541
N-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 17392024

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]propanamide?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]propanamide (CID 86945191) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]propanamide.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]propanamide?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]propanamide is CCC(CC)C(=O)N1CCC(NC(=O)CCc2ccc3c(c2)OCCCO3)CC1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]propanamide?
The InChIKey is CRZGPYSVYZDAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O4/c1-3-18(4-2)23(27)25-12-10-19(11-13-25)24-22(26)9-7-17-6-8-20-21(16-17)29-15-5-14-28-20/h6,8,16,18-19H,3-5,7,9-15H2,1-2H3,(H,24,26).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]propanamide?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]propanamide has a molecular weight of 402.54 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]propanamide is sourced from PubChem (CID 86945191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).