1-[4-[5-[[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone

C28H33N3O5 — CID 4029039

IUPAC1-[4-[5-[[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(CN(Cc2ccccc2)Cc2ccc(C(=O)N3CCN(C(C)=O)CC3)o2)cc1OC
InChIInChI=1S/C28H33N3O5/c1-21(32)30-13-15-31(16-14-30)28(33)26-12-10-24(36-26)20-29(18-22-7-5-4-6-8-22)19-23-9-11-25(34-2)27(17-23)35-3/h4-12,17H,13-16,18-20H2,1-3H3
InChIKeyJVMCBKWHDGXKAP-UHFFFAOYSA-N
MW491.59 g/mol
LogP3.80
Rot. Bonds9

About 1-[4-[5-[[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone

1-[4-[5-[[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone (PubChem CID 4029039) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is 1-[4-[5-[[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone
PubChem CID4029039
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Name1-[4-[5-[[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(CN(Cc2ccccc2)Cc2ccc(C(=O)N3CCN(C(C)=O)CC3)o2)cc1OC
InChIInChI=1S/C28H33N3O5/c1-21(32)30-13-15-31(16-14-30)28(33)26-12-10-24(36-26)20-29(18-22-7-5-4-6-8-22)19-23-9-11-25(34-2)27(17-23)35-3/h4-12,17H,13-16,18-20H2,1-3H3
InChIKeyJVMCBKWHDGXKAP-UHFFFAOYSA-N
XLogP3.80
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[5-[[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

[5-[[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 5180717
ethyl 4-[5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate
CID 3936054
[5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 5003913
[5-[[benzyl-[(3-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 3689818
N-benzyl-5-[[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-N-(2-phenylethyl)furan-2-carboxamide
CID 5008324
[5-[[(3-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42753707
1-[4-[5-[[benzyl(tert-butyl)amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone
CID 3987146
[5-[[(4-chlorophenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]furan-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 5161062
[5-[[benzyl-[(3-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 3898909
ethyl 4-[5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate
CID 3376338
[5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 42753188
[5-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 3665468

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone (CID 4029039) is 1-[4-[5-[[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone is COc1ccc(CN(Cc2ccccc2)Cc2ccc(C(=O)N3CCN(C(C)=O)CC3)o2)cc1OC.
What is the InChIKey of 1-[4-[5-[[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is JVMCBKWHDGXKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-21(32)30-13-15-31(16-14-30)28(33)26-12-10-24(36-26)20-29(18-22-7-5-4-6-8-22)19-23-9-11-25(34-2)27(17-23)35-3/h4-12,17H,13-16,18-20H2,1-3H3.
What are the key properties of 1-[4-[5-[[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone?
1-[4-[5-[[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 491.59 g/mol, XLogP of 3.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 4029039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).