N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5-dichloro-N-(3-ethoxypropyl)benzamide

C27H28Cl2N2O6 — CID 4621699

IUPACN-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5-dichloro-N-(3-ethoxypropyl)benzamide
SMILESCCOCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccco1)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C27H28Cl2N2O6/c1-2-34-9-4-8-30(27(33)20-12-21(28)14-22(29)13-20)17-26(32)31(16-23-5-3-10-35-23)15-19-6-7-24-25(11-19)37-18-36-24/h3,5-7,10-14H,2,4,8-9,15-18H2,1H3
InChIKeyHHVGFIJGYCBTLI-UHFFFAOYSA-N
MW547.44 g/mol
LogP5.41
Rot. Bonds12

About N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5-dichloro-N-(3-ethoxypropyl)benzamide

N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5-dichloro-N-(3-ethoxypropyl)benzamide (PubChem CID 4621699) has the molecular formula C27H28Cl2N2O6 and a molecular weight of 547.44 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5-dichloro-N-(3-ethoxypropyl)benzamide.

Molecular Properties

Compound NameN-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5-dichloro-N-(3-ethoxypropyl)benzamide
PubChem CID4621699
Molecular FormulaC27H28Cl2N2O6
Molecular Weight547.44 g/mol
Exact Mass546.13
IUPAC NameN-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5-dichloro-N-(3-ethoxypropyl)benzamide
SMILESCCOCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccco1)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C27H28Cl2N2O6/c1-2-34-9-4-8-30(27(33)20-12-21(28)14-22(29)13-20)17-26(32)31(16-23-5-3-10-35-23)15-19-6-7-24-25(11-19)37-18-36-24/h3,5-7,10-14H,2,4,8-9,15-18H2,1H3
InChIKeyHHVGFIJGYCBTLI-UHFFFAOYSA-N
XLogP5.41
TPSA81.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.44
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(3-ethoxypropyl)benzamide
CID 3550859
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-thiophen-2-ylacetamide
CID 42773471
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-ethyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 4205901
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(2-morpholin-4-ylethyl)benzamide
CID 3318512
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)hexanamide
CID 3459730
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-tert-butyl-N-(oxolan-2-ylmethyl)benzamide
CID 42664642
N-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 42773032
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)tetradecanamide
CID 42773426
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-4-pentylbenzamide
CID 5244811
3,5-dichloro-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 3434169
N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-methoxybenzamide
CID 42773117
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)pentanamide
CID 42724557

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5-dichloro-N-(3-ethoxypropyl)benzamide?
The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5-dichloro-N-(3-ethoxypropyl)benzamide (CID 4621699) is N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5-dichloro-N-(3-ethoxypropyl)benzamide.
What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5-dichloro-N-(3-ethoxypropyl)benzamide?
The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5-dichloro-N-(3-ethoxypropyl)benzamide is CCOCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccco1)C(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5-dichloro-N-(3-ethoxypropyl)benzamide?
The InChIKey is HHVGFIJGYCBTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N2O6/c1-2-34-9-4-8-30(27(33)20-12-21(28)14-22(29)13-20)17-26(32)31(16-23-5-3-10-35-23)15-19-6-7-24-25(11-19)37-18-36-24/h3,5-7,10-14H,2,4,8-9,15-18H2,1H3.
What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5-dichloro-N-(3-ethoxypropyl)benzamide?
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5-dichloro-N-(3-ethoxypropyl)benzamide has a molecular weight of 547.44 g/mol, XLogP of 5.41, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5-dichloro-N-(3-ethoxypropyl)benzamide is sourced from PubChem (CID 4621699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).