N',N'-bis[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-hydroxyheptanediamide

C27H32N4O9 — CID 11203720

IUPACN',N'-bis[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-hydroxyheptanediamide
SMILESO=C(CCCCCC(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1ccc2c(c1)OCCO2)NO
InChIInChI=1S/C27H32N4O9/c32-24(30-36)4-2-1-3-5-27(35)31(16-25(33)28-18-6-8-20-22(14-18)39-12-10-37-20)17-26(34)29-19-7-9-21-23(15-19)40-13-11-38-21/h6-9,14-15,36H,1-5,10-13,16-17H2,(H,28,33)(H,29,34)(H,30,32)
InChIKeyBGIRPVJSNZVRBF-UHFFFAOYSA-N
MW556.57 g/mol
LogP2.09
Rot. Bonds12

About N',N'-bis[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-hydroxyheptanediamide

N',N'-bis[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-hydroxyheptanediamide (PubChem CID 11203720) has the molecular formula C27H32N4O9 and a molecular weight of 556.57 g/mol. Its IUPAC name is N',N'-bis[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-hydroxyheptanediamide.

Molecular Properties

Compound NameN',N'-bis[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-hydroxyheptanediamide
PubChem CID11203720
Molecular FormulaC27H32N4O9
Molecular Weight556.57 g/mol
Exact Mass556.22
IUPAC NameN',N'-bis[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-hydroxyheptanediamide
SMILESO=C(CCCCCC(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1ccc2c(c1)OCCO2)NO
InChIInChI=1S/C27H32N4O9/c32-24(30-36)4-2-1-3-5-27(35)31(16-25(33)28-18-6-8-20-22(14-18)39-12-10-37-20)17-26(34)29-19-7-9-21-23(15-19)40-13-11-38-21/h6-9,14-15,36H,1-5,10-13,16-17H2,(H,28,33)(H,29,34)(H,30,32)
InChIKeyBGIRPVJSNZVRBF-UHFFFAOYSA-N
XLogP2.09
TPSA164.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.57
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N',N'-bis[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-hydroxyheptanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-4-methylpentanamide
CID 43008615
N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)decanamide
CID 100923504
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methylbut-2-enamide
CID 43053110
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanamide
CID 79200438
3-(2-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpropanamide
CID 25161961
N-(1,3-benzodioxol-5-yl)nonanamide
CID 5213416
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanamide
CID 30795800
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
CID 2885675
3-(2-aminophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpropanamide;hydrochloride
CID 120608076
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-pyrrol-1-ylhexanamide
CID 127254983
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-(1H-indol-3-yl)propanamide
CID 27833488

Frequently Asked Questions

What is the IUPAC name of N',N'-bis[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-hydroxyheptanediamide?
The IUPAC name of N',N'-bis[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-hydroxyheptanediamide (CID 11203720) is N',N'-bis[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-hydroxyheptanediamide.
What is the SMILES notation for N',N'-bis[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-hydroxyheptanediamide?
The canonical SMILES for N',N'-bis[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-hydroxyheptanediamide is O=C(CCCCCC(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1ccc2c(c1)OCCO2)NO.
What is the InChIKey of N',N'-bis[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-hydroxyheptanediamide?
The InChIKey is BGIRPVJSNZVRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O9/c32-24(30-36)4-2-1-3-5-27(35)31(16-25(33)28-18-6-8-20-22(14-18)39-12-10-37-20)17-26(34)29-19-7-9-21-23(15-19)40-13-11-38-21/h6-9,14-15,36H,1-5,10-13,16-17H2,(H,28,33)(H,29,34)(H,30,32).
What are the key properties of N',N'-bis[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-hydroxyheptanediamide?
N',N'-bis[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-hydroxyheptanediamide has a molecular weight of 556.57 g/mol, XLogP of 2.09, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-bis[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-hydroxyheptanediamide is sourced from PubChem (CID 11203720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).