5-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide

C32H33ClN2O6 — CID 42753179

IUPAC5-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)c2ccc(CN(Cc3ccc(Cl)cc3)Cc3ccc4c(c3)OCO4)o2)cc1OC
InChIInChI=1S/C32H33ClN2O6/c1-34(15-14-22-6-11-27(37-2)30(16-22)38-3)32(36)29-13-10-26(41-29)20-35(18-23-4-8-25(33)9-5-23)19-24-7-12-28-31(17-24)40-21-39-28/h4-13,16-17H,14-15,18-21H2,1-3H3
InChIKeyFENZWJZNXZLSJC-UHFFFAOYSA-N
MW577.08 g/mol
LogP6.20
Rot. Bonds12

About 5-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide

5-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide (PubChem CID 42753179) has the molecular formula C32H33ClN2O6 and a molecular weight of 577.08 g/mol. Its IUPAC name is 5-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide.

Molecular Properties

Compound Name5-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide
PubChem CID42753179
Molecular FormulaC32H33ClN2O6
Molecular Weight577.08 g/mol
Exact Mass576.20
IUPAC Name5-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)c2ccc(CN(Cc3ccc(Cl)cc3)Cc3ccc4c(c3)OCO4)o2)cc1OC
InChIInChI=1S/C32H33ClN2O6/c1-34(15-14-22-6-11-27(37-2)30(16-22)38-3)32(36)29-13-10-26(41-29)20-35(18-23-4-8-25(33)9-5-23)19-24-7-12-28-31(17-24)40-21-39-28/h4-13,16-17H,14-15,18-21H2,1-3H3
InChIKeyFENZWJZNXZLSJC-UHFFFAOYSA-N
XLogP6.20
TPSA73.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.08
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide
CID 3996326
2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 3680136
5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-N-(4-fluorophenyl)furan-2-carboxamide
CID 4686967
N-benzyl-5-[[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-N-(2-phenylethyl)furan-2-carboxamide
CID 5008324
ethyl 4-[5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate
CID 3936054
5-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide
CID 5014608
2-(1,3-benzodioxol-5-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine
CID 2223118
2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid
CID 17367942
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 18111575
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-methylfuran-2-carboxamide
CID 32754750
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 42723880
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea
CID 55457019

Frequently Asked Questions

What is the IUPAC name of 5-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide?
The IUPAC name of 5-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide (CID 42753179) is 5-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide.
What is the SMILES notation for 5-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide?
The canonical SMILES for 5-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide is COc1ccc(CCN(C)C(=O)c2ccc(CN(Cc3ccc(Cl)cc3)Cc3ccc4c(c3)OCO4)o2)cc1OC.
What is the InChIKey of 5-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide?
The InChIKey is FENZWJZNXZLSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN2O6/c1-34(15-14-22-6-11-27(37-2)30(16-22)38-3)32(36)29-13-10-26(41-29)20-35(18-23-4-8-25(33)9-5-23)19-24-7-12-28-31(17-24)40-21-39-28/h4-13,16-17H,14-15,18-21H2,1-3H3.
What are the key properties of 5-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide?
5-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide has a molecular weight of 577.08 g/mol, XLogP of 6.20, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide is sourced from PubChem (CID 42753179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).