2-[(2,6-dichlorophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide

C26H28Cl2FN3O4 — CID 3547229

IUPAC2-[(2,6-dichlorophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
SMILESCCOCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccco1)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C26H28Cl2FN3O4/c1-2-35-14-5-13-31(26(34)30-25-22(27)7-3-8-23(25)28)18-24(33)32(17-21-6-4-15-36-21)16-19-9-11-20(29)12-10-19/h3-4,6-12,15H,2,5,13-14,16-18H2,1H3,(H,30,34)
InChIKeyFTZVUAJDXLUTFI-UHFFFAOYSA-N
MW536.43 g/mol
LogP6.22
Rot. Bonds12

About 2-[(2,6-dichlorophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide

2-[(2,6-dichlorophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 3547229) has the molecular formula C26H28Cl2FN3O4 and a molecular weight of 536.43 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID3547229
Molecular FormulaC26H28Cl2FN3O4
Molecular Weight536.43 g/mol
Exact Mass535.14
IUPAC Name2-[(2,6-dichlorophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
SMILESCCOCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccco1)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C26H28Cl2FN3O4/c1-2-35-14-5-13-31(26(34)30-25-22(27)7-3-8-23(25)28)18-24(33)32(17-21-6-4-15-36-21)16-19-9-11-20(29)12-10-19/h3-4,6-12,15H,2,5,13-14,16-18H2,1H3,(H,30,34)
InChIKeyFTZVUAJDXLUTFI-UHFFFAOYSA-N
XLogP6.22
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.43
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-ethoxypropyl-[(4-methoxyphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 4193760
2-[(3,4-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 4573036
N-(3-ethoxypropyl)-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 4186915
2-[3-ethoxypropyl-[(3-methylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3287374
N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-[naphthalen-1-ylcarbamoyl(propyl)amino]acetamide
CID 3601767
2-[(2-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 5105102
N-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)-N-(3-methoxypropyl)acetamide
CID 3675725
2-[(3,4-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 5101198
2-[3-ethoxypropyl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 5098727
N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
CID 42773483
2-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 4106421
2-[(2,6-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)acetamide
CID 4619610

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(2,6-dichlorophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide (CID 3547229) is 2-[(2,6-dichlorophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(2,6-dichlorophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide is CCOCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccco1)C(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[(2,6-dichlorophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is FTZVUAJDXLUTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2FN3O4/c1-2-35-14-5-13-31(26(34)30-25-22(27)7-3-8-23(25)28)18-24(33)32(17-21-6-4-15-36-21)16-19-9-11-20(29)12-10-19/h3-4,6-12,15H,2,5,13-14,16-18H2,1H3,(H,30,34).
What are the key properties of 2-[(2,6-dichlorophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide?
2-[(2,6-dichlorophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 536.43 g/mol, XLogP of 6.22, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 3547229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).