N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide

C23H28N2O6 — CID 42651635

IUPACN'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide
SMILESCOc1ccc(CCNC(=O)CCC(=O)NCC2COc3ccccc3O2)cc1OC
InChIInChI=1S/C23H28N2O6/c1-28-18-8-7-16(13-21(18)29-2)11-12-24-22(26)9-10-23(27)25-14-17-15-30-19-5-3-4-6-20(19)31-17/h3-8,13,17H,9-12,14-15H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyVXZHYZJCNDJZMM-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.10
Rot. Bonds10

About N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide

N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide (PubChem CID 42651635) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide
PubChem CID42651635
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC NameN'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide
SMILESCOc1ccc(CCNC(=O)CCC(=O)NCC2COc3ccccc3O2)cc1OC
InChIInChI=1S/C23H28N2O6/c1-28-18-8-7-16(13-21(18)29-2)11-12-24-22(26)9-10-23(27)25-14-17-15-30-19-5-3-4-6-20(19)31-17/h3-8,13,17H,9-12,14-15H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyVXZHYZJCNDJZMM-UHFFFAOYSA-N
XLogP2.10
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzamide
CID 845157
N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-3,4-dimethoxybenzamide
CID 51166778
N-[3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-oxopropyl]-2-methoxybenzamide
CID 38211739
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-methylphenyl)propanamide
CID 51276920
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanamide
CID 133250860
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-methoxy-N-methylanilino)acetamide
CID 60505460
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 18171281
(3S)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8857035
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 1251106
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 7437474
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride
CID 119266203
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 33250548

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide?
The IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide (CID 42651635) is N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide.
What is the SMILES notation for N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide?
The canonical SMILES for N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide is COc1ccc(CCNC(=O)CCC(=O)NCC2COc3ccccc3O2)cc1OC.
What is the InChIKey of N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide?
The InChIKey is VXZHYZJCNDJZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-28-18-8-7-16(13-21(18)29-2)11-12-24-22(26)9-10-23(27)25-14-17-15-30-19-5-3-4-6-20(19)31-17/h3-8,13,17H,9-12,14-15H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide?
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide has a molecular weight of 428.49 g/mol, XLogP of 2.10, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide is sourced from PubChem (CID 42651635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).