N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(3-ethoxypropyl)benzamide

C27H29ClN2O6 — CID 3550859

IUPACN-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(3-ethoxypropyl)benzamide
SMILESCCOCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccco1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H29ClN2O6/c1-2-33-13-4-12-29(27(32)21-7-9-22(28)10-8-21)18-26(31)30(17-23-5-3-14-34-23)16-20-6-11-24-25(15-20)36-19-35-24/h3,5-11,14-15H,2,4,12-13,16-19H2,1H3
InChIKeyLJYACMLIGMKBHR-UHFFFAOYSA-N
MW512.99 g/mol
LogP4.76
Rot. Bonds12

About N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(3-ethoxypropyl)benzamide

N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(3-ethoxypropyl)benzamide (PubChem CID 3550859) has the molecular formula C27H29ClN2O6 and a molecular weight of 512.99 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(3-ethoxypropyl)benzamide.

Molecular Properties

Compound NameN-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(3-ethoxypropyl)benzamide
PubChem CID3550859
Molecular FormulaC27H29ClN2O6
Molecular Weight512.99 g/mol
Exact Mass512.17
IUPAC NameN-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(3-ethoxypropyl)benzamide
SMILESCCOCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccco1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H29ClN2O6/c1-2-33-13-4-12-29(27(32)21-7-9-22(28)10-8-21)18-26(31)30(17-23-5-3-14-34-23)16-20-6-11-24-25(15-20)36-19-35-24/h3,5-11,14-15H,2,4,12-13,16-19H2,1H3
InChIKeyLJYACMLIGMKBHR-UHFFFAOYSA-N
XLogP4.76
TPSA81.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.99
LogP ≤ 54.76
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]-3,5-dichloro-N-(3-ethoxypropyl)benzamide
CID 4621699
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-chloro-N-(2-morpholin-4-ylethyl)benzamide
CID 3318512
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-[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-(3-morpholin-4-ylpropyl)-4-pentylbenzamide
CID 5244811
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-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide
CID 4223955
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide
CID 4199822
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]-4-chloro-N-(3-ethoxypropyl)benzamide?
The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(3-ethoxypropyl)benzamide (CID 3550859) is N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(3-ethoxypropyl)benzamide.
What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(3-ethoxypropyl)benzamide?
The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(3-ethoxypropyl)benzamide is CCOCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccco1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(3-ethoxypropyl)benzamide?
The InChIKey is LJYACMLIGMKBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O6/c1-2-33-13-4-12-29(27(32)21-7-9-22(28)10-8-21)18-26(31)30(17-23-5-3-14-34-23)16-20-6-11-24-25(15-20)36-19-35-24/h3,5-11,14-15H,2,4,12-13,16-19H2,1H3.
What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(3-ethoxypropyl)benzamide?
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(3-ethoxypropyl)benzamide has a molecular weight of 512.99 g/mol, XLogP of 4.76, 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]-4-chloro-N-(3-ethoxypropyl)benzamide is sourced from PubChem (CID 3550859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).