N-(1,3-benzodioxol-5-ylmethyl)-2-[1,3-benzodioxol-5-ylmethyl-[2-(4-imidazol-1-ylphenoxy)ethyl]amino]acetamide

C29H28N4O6 — CID 10007136

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[1,3-benzodioxol-5-ylmethyl-[2-(4-imidazol-1-ylphenoxy)ethyl]amino]acetamide
SMILESO=C(CN(CCOc1ccc(-n2ccnc2)cc1)Cc1ccc2c(c1)OCO2)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C29H28N4O6/c34-29(31-15-21-1-7-25-27(13-21)38-19-36-25)17-32(16-22-2-8-26-28(14-22)39-20-37-26)11-12-35-24-5-3-23(4-6-24)33-10-9-30-18-33/h1-10,13-14,18H,11-12,15-17,19-20H2,(H,31,34)
InChIKeyAGKVOYQQFKGLNS-UHFFFAOYSA-N
MW528.57 g/mol
LogP3.53
Rot. Bonds11

About N-(1,3-benzodioxol-5-ylmethyl)-2-[1,3-benzodioxol-5-ylmethyl-[2-(4-imidazol-1-ylphenoxy)ethyl]amino]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[1,3-benzodioxol-5-ylmethyl-[2-(4-imidazol-1-ylphenoxy)ethyl]amino]acetamide (PubChem CID 10007136) has the molecular formula C29H28N4O6 and a molecular weight of 528.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[1,3-benzodioxol-5-ylmethyl-[2-(4-imidazol-1-ylphenoxy)ethyl]amino]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1,3-benzodioxol-5-ylmethyl-[2-(4-imidazol-1-ylphenoxy)ethyl]amino]acetamide
PubChem CID10007136
Molecular FormulaC29H28N4O6
Molecular Weight528.57 g/mol
Exact Mass528.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1,3-benzodioxol-5-ylmethyl-[2-(4-imidazol-1-ylphenoxy)ethyl]amino]acetamide
SMILESO=C(CN(CCOc1ccc(-n2ccnc2)cc1)Cc1ccc2c(c1)OCO2)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C29H28N4O6/c34-29(31-15-21-1-7-25-27(13-21)38-19-36-25)17-32(16-22-2-8-26-28(14-22)39-20-37-26)11-12-35-24-5-3-23(4-6-24)33-10-9-30-18-33/h1-10,13-14,18H,11-12,15-17,19-20H2,(H,31,34)
InChIKeyAGKVOYQQFKGLNS-UHFFFAOYSA-N
XLogP3.53
TPSA96.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.57
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1,3-benzodioxol-5-ylmethyl-[2-(4-imidazol-1-ylphenoxy)ethyl]amino]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1,3-benzodioxol-5-ylmethyl-[2-(4-imidazol-1-ylphenoxy)ethyl]amino]acetamide (CID 10007136) is N-(1,3-benzodioxol-5-ylmethyl)-2-[1,3-benzodioxol-5-ylmethyl-[2-(4-imidazol-1-ylphenoxy)ethyl]amino]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[1,3-benzodioxol-5-ylmethyl-[2-(4-imidazol-1-ylphenoxy)ethyl]amino]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[1,3-benzodioxol-5-ylmethyl-[2-(4-imidazol-1-ylphenoxy)ethyl]amino]acetamide is O=C(CN(CCOc1ccc(-n2ccnc2)cc1)Cc1ccc2c(c1)OCO2)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[1,3-benzodioxol-5-ylmethyl-[2-(4-imidazol-1-ylphenoxy)ethyl]amino]acetamide?
The InChIKey is AGKVOYQQFKGLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O6/c34-29(31-15-21-1-7-25-27(13-21)38-19-36-25)17-32(16-22-2-8-26-28(14-22)39-20-37-26)11-12-35-24-5-3-23(4-6-24)33-10-9-30-18-33/h1-10,13-14,18H,11-12,15-17,19-20H2,(H,31,34).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[1,3-benzodioxol-5-ylmethyl-[2-(4-imidazol-1-ylphenoxy)ethyl]amino]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[1,3-benzodioxol-5-ylmethyl-[2-(4-imidazol-1-ylphenoxy)ethyl]amino]acetamide has a molecular weight of 528.57 g/mol, XLogP of 3.53, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[1,3-benzodioxol-5-ylmethyl-[2-(4-imidazol-1-ylphenoxy)ethyl]amino]acetamide is sourced from PubChem (CID 10007136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).