N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)acetamide

C27H32FN3O6 — CID 5010205

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)acetamide
SMILESCOCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccco1)C(=O)Nc1ccccc1F
InChIInChI=1S/C27H32FN3O6/c1-34-16-14-31(27(33)29-23-9-5-4-8-22(23)28)19-26(32)30(18-21-7-6-15-37-21)13-12-20-10-11-24(35-2)25(17-20)36-3/h4-11,15,17H,12-14,16,18-19H2,1-3H3,(H,29,33)
InChIKeyZASWSLIZWMJRFH-UHFFFAOYSA-N
MW513.57 g/mol
LogP4.19
Rot. Bonds13

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)acetamide (PubChem CID 5010205) has the molecular formula C27H32FN3O6 and a molecular weight of 513.57 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)acetamide
PubChem CID5010205
Molecular FormulaC27H32FN3O6
Molecular Weight513.57 g/mol
Exact Mass513.23
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)acetamide
SMILESCOCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccco1)C(=O)Nc1ccccc1F
InChIInChI=1S/C27H32FN3O6/c1-34-16-14-31(27(33)29-23-9-5-4-8-22(23)28)19-26(32)30(18-21-7-6-15-37-21)13-12-20-10-11-24(35-2)25(17-20)36-3/h4-11,15,17H,12-14,16,18-19H2,1-3H3,(H,29,33)
InChIKeyZASWSLIZWMJRFH-UHFFFAOYSA-N
XLogP4.19
TPSA93.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 4277048
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[(2-methoxyphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 3984362
2-[(2,6-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)acetamide
CID 4619610
2-[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)acetamide
CID 3904107
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 3494114
2,2-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)acetamide
CID 42772845
2-[(2,4-dimethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide
CID 4659721
3,4-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 3988283
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]acetamide
CID 4003325
2-[(2-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 5105102
2-[butan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)acetamide
CID 3452751
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[2-methoxyethyl-[(2-methoxyphenyl)carbamoyl]amino]acetamide
CID 4205237

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)acetamide (CID 5010205) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)acetamide is COCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccco1)C(=O)Nc1ccccc1F.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is ZASWSLIZWMJRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O6/c1-34-16-14-31(27(33)29-23-9-5-4-8-22(23)28)19-26(32)30(18-21-7-6-15-37-21)13-12-20-10-11-24(35-2)25(17-20)36-3/h4-11,15,17H,12-14,16,18-19H2,1-3H3,(H,29,33).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 513.57 g/mol, XLogP of 4.19, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 5010205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).