5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide

C29H31N3O4 — CID 3875007

IUPAC5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide
SMILESCOc1ccc(OC)c(CN(Cc2ccccc2)Cc2ccc(C(=O)NCCc3ccccn3)o2)c1
InChIInChI=1S/C29H31N3O4/c1-34-25-11-13-27(35-2)23(18-25)20-32(19-22-8-4-3-5-9-22)21-26-12-14-28(36-26)29(33)31-17-15-24-10-6-7-16-30-24/h3-14,16,18H,15,17,19-21H2,1-2H3,(H,31,33)
InChIKeyXWPLSHMSSDVHLX-UHFFFAOYSA-N
MW485.58 g/mol
LogP4.87
Rot. Bonds12

About 5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide

5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide (PubChem CID 3875007) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is 5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide
PubChem CID3875007
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide
SMILESCOc1ccc(OC)c(CN(Cc2ccccc2)Cc2ccc(C(=O)NCCc3ccccn3)o2)c1
InChIInChI=1S/C29H31N3O4/c1-34-25-11-13-27(35-2)23(18-25)20-32(19-22-8-4-3-5-9-22)21-26-12-14-28(36-26)29(33)31-17-15-24-10-6-7-16-30-24/h3-14,16,18H,15,17,19-21H2,1-2H3,(H,31,33)
InChIKeyXWPLSHMSSDVHLX-UHFFFAOYSA-N
XLogP4.87
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[benzyl-[(2-methylphenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
CID 3908956
5-[[benzyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-(3-methoxypropyl)furan-2-carboxamide
CID 3493325
5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide
CID 3996326
5-methyl-N-(2-pyridin-2-ylethyl)furan-2-carboxamide
CID 32623665
5-[[benzyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-(4-phenylbutan-2-yl)furan-2-carboxamide
CID 3265296
[5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 5003913
N-[2-(2,5-dimethoxyphenyl)ethyl]-5-[(2-methylphenyl)sulfinylmethyl]furan-2-carboxamide
CID 22554556
5-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-[(2S)-3-methylbutan-2-yl]furan-2-carboxamide
CID 7417815
5-[[benzyl-[(2-fluorophenyl)methyl]amino]methyl]-N-propylfuran-2-carboxamide
CID 3944188
5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(3-methoxypropyl)furan-2-carboxamide
CID 42753681
5-[[benzyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-(1,2-diphenylethyl)furan-2-carboxamide
CID 42750932
N-benzyl-7-methoxy-4-[(2-pyridin-2-ylethylamino)methyl]-1-benzofuran-2-carboxamide
CID 22734314

Frequently Asked Questions

What is the IUPAC name of 5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide?
The IUPAC name of 5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide (CID 3875007) is 5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide.
What is the SMILES notation for 5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide?
The canonical SMILES for 5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide is COc1ccc(OC)c(CN(Cc2ccccc2)Cc2ccc(C(=O)NCCc3ccccn3)o2)c1.
What is the InChIKey of 5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide?
The InChIKey is XWPLSHMSSDVHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-34-25-11-13-27(35-2)23(18-25)20-32(19-22-8-4-3-5-9-22)21-26-12-14-28(36-26)29(33)31-17-15-24-10-6-7-16-30-24/h3-14,16,18H,15,17,19-21H2,1-2H3,(H,31,33).
What are the key properties of 5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide?
5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide has a molecular weight of 485.58 g/mol, XLogP of 4.87, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide is sourced from PubChem (CID 3875007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).