N-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]-1,3-benzodioxole-5-carboxamide

C28H27N3O4 — CID 26354641

IUPACN-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCN(Cc1cccc(OCCNC(=O)c2ccc3c(c2)OCO3)c1)Cc1cccc2cccnc12
InChIInChI=1S/C28H27N3O4/c1-31(18-23-7-3-6-21-8-4-12-29-27(21)23)17-20-5-2-9-24(15-20)33-14-13-30-28(32)22-10-11-25-26(16-22)35-19-34-25/h2-12,15-16H,13-14,17-19H2,1H3,(H,30,32)
InChIKeyATUFVPYPBMEOTD-UHFFFAOYSA-N
MW469.54 g/mol
LogP4.40
Rot. Bonds9

About N-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 26354641) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is N-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID26354641
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC NameN-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCN(Cc1cccc(OCCNC(=O)c2ccc3c(c2)OCO3)c1)Cc1cccc2cccnc12
InChIInChI=1S/C28H27N3O4/c1-31(18-23-7-3-6-21-8-4-12-29-27(21)23)17-20-5-2-9-24(15-20)33-14-13-30-28(32)22-10-11-25-26(16-22)35-19-34-25/h2-12,15-16H,13-14,17-19H2,1H3,(H,30,32)
InChIKeyATUFVPYPBMEOTD-UHFFFAOYSA-N
XLogP4.40
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]-1,3-benzodioxole-5-carboxamide (CID 26354641) is N-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]-1,3-benzodioxole-5-carboxamide is CN(Cc1cccc(OCCNC(=O)c2ccc3c(c2)OCO3)c1)Cc1cccc2cccnc12.
What is the InChIKey of N-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ATUFVPYPBMEOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-31(18-23-7-3-6-21-8-4-12-29-27(21)23)17-20-5-2-9-24(15-20)33-14-13-30-28(32)22-10-11-25-26(16-22)35-19-34-25/h2-12,15-16H,13-14,17-19H2,1H3,(H,30,32).
What are the key properties of N-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 469.54 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 26354641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).