[5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone

C32H34ClN3O4 — CID 5003913

IUPAC[5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(OC)c(CN(Cc2ccccc2)Cc2ccc(C(=O)N3CCN(c4ccccc4Cl)CC3)o2)c1
InChIInChI=1S/C32H34ClN3O4/c1-38-26-12-14-30(39-2)25(20-26)22-34(21-24-8-4-3-5-9-24)23-27-13-15-31(40-27)32(37)36-18-16-35(17-19-36)29-11-7-6-10-28(29)33/h3-15,20H,16-19,21-23H2,1-2H3
InChIKeyJDKFYPXVCPISFK-UHFFFAOYSA-N
MW560.09 g/mol
LogP6.11
Rot. Bonds10

About [5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone

[5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone (PubChem CID 5003913) has the molecular formula C32H34ClN3O4 and a molecular weight of 560.09 g/mol. Its IUPAC name is [5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
PubChem CID5003913
Molecular FormulaC32H34ClN3O4
Molecular Weight560.09 g/mol
Exact Mass559.22
IUPAC Name[5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(OC)c(CN(Cc2ccccc2)Cc2ccc(C(=O)N3CCN(c4ccccc4Cl)CC3)o2)c1
InChIInChI=1S/C32H34ClN3O4/c1-38-26-12-14-30(39-2)25(20-26)22-34(21-24-8-4-3-5-9-24)23-27-13-15-31(40-27)32(37)36-18-16-35(17-19-36)29-11-7-6-10-28(29)33/h3-15,20H,16-19,21-23H2,1-2H3
InChIKeyJDKFYPXVCPISFK-UHFFFAOYSA-N
XLogP6.11
TPSA58.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.09
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-[[benzyl-[(3-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 3689818
[5-[[(4-chlorophenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]furan-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 5161062
1-[4-[5-[[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone
CID 4029039
[5-[[(3-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42753707
[5-[[(3-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 1200054
[5-[[benzyl-[(3-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 3898909
5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide
CID 3996326
[5-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 3665468
ethyl 4-[5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate
CID 3376338
[5-[[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 5180717
5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide
CID 3875007
[5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4572338

Frequently Asked Questions

What is the IUPAC name of [5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone (CID 5003913) is [5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone is COc1ccc(OC)c(CN(Cc2ccccc2)Cc2ccc(C(=O)N3CCN(c4ccccc4Cl)CC3)o2)c1.
What is the InChIKey of [5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The InChIKey is JDKFYPXVCPISFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN3O4/c1-38-26-12-14-30(39-2)25(20-26)22-34(21-24-8-4-3-5-9-24)23-27-13-15-31(40-27)32(37)36-18-16-35(17-19-36)29-11-7-6-10-28(29)33/h3-15,20H,16-19,21-23H2,1-2H3.
What are the key properties of [5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
[5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone has a molecular weight of 560.09 g/mol, XLogP of 6.11, 10 rotatable bonds, 0 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]furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 5003913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).