N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide

C20H24N3O5+ — CID 8004778

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(C(=O)c2ccco2)CC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H23N3O5/c24-19(21-15-4-5-16-18(13-15)28-12-2-11-26-16)14-22-6-8-23(9-7-22)20(25)17-3-1-10-27-17/h1,3-5,10,13H,2,6-9,11-12,14H2,(H,21,24)/p+1
InChIKeyOUZUYDXTRUTAFQ-UHFFFAOYSA-O
MW386.43 g/mol
LogP0.42
Rot. Bonds4

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 8004778) has the molecular formula C20H24N3O5+ and a molecular weight of 386.43 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide
PubChem CID8004778
Molecular FormulaC20H24N3O5+
Molecular Weight386.43 g/mol
Exact Mass386.17
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(C(=O)c2ccco2)CC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H23N3O5/c24-19(21-15-4-5-16-18(13-15)28-12-2-11-26-16)14-22-6-8-23(9-7-22)20(25)17-3-1-10-27-17/h1,3-5,10,13H,2,6-9,11-12,14H2,(H,21,24)/p+1
InChIKeyOUZUYDXTRUTAFQ-UHFFFAOYSA-O
XLogP0.42
TPSA85.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetamidophenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 8932752
N-(3,5-dichlorophenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 4755786
4-[[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetyl]amino]-N,N-dimethylbenzamide
CID 8932592
N-(3,4-difluorophenyl)-2-[[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetyl]amino]acetamide
CID 8549406
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]furan-2-carboxamide
CID 6461351
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 6958469
N-(2,4-difluorophenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 3688257
N-(2,6-diethylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 8932704
2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylacetamide
CID 8549129
N-(2-chloro-4-fluorophenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 8932693
4-[[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 2441167
N-(2,4-dimethoxyphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 7399457

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide (CID 8004778) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide is O=C(C[NH+]1CCN(C(=O)c2ccco2)CC1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is OUZUYDXTRUTAFQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O5/c24-19(21-15-4-5-16-18(13-15)28-12-2-11-26-16)14-22-6-8-23(9-7-22)20(25)17-3-1-10-27-17/h1,3-5,10,13H,2,6-9,11-12,14H2,(H,21,24)/p+1.
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 386.43 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8004778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).