N-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide

C26H27Cl2N3O4 — CID 3682047

IUPACN-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(CN(CC1CCCO1)C(=O)Nc1ccc(Cl)cc1Cl)N(Cc1ccccc1)Cc1ccco1
InChIInChI=1S/C26H27Cl2N3O4/c27-20-10-11-24(23(28)14-20)29-26(33)31(17-22-9-5-13-35-22)18-25(32)30(16-21-8-4-12-34-21)15-19-6-2-1-3-7-19/h1-4,6-8,10-12,14,22H,5,9,13,15-18H2,(H,29,33)
InChIKeyRXAHJYVJSGXXFF-UHFFFAOYSA-N
MW516.43 g/mol
LogP5.83
Rot. Bonds9

About N-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide

N-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide (PubChem CID 3682047) has the molecular formula C26H27Cl2N3O4 and a molecular weight of 516.43 g/mol. Its IUPAC name is N-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide
PubChem CID3682047
Molecular FormulaC26H27Cl2N3O4
Molecular Weight516.43 g/mol
Exact Mass515.14
IUPAC NameN-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(CN(CC1CCCO1)C(=O)Nc1ccc(Cl)cc1Cl)N(Cc1ccccc1)Cc1ccco1
InChIInChI=1S/C26H27Cl2N3O4/c27-20-10-11-24(23(28)14-20)29-26(33)31(17-22-9-5-13-35-22)18-25(32)30(16-21-8-4-12-34-21)15-19-6-2-1-3-7-19/h1-4,6-8,10-12,14,22H,5,9,13,15-18H2,(H,29,33)
InChIKeyRXAHJYVJSGXXFF-UHFFFAOYSA-N
XLogP5.83
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.43
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,4-dichlorophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)urea
CID 42773317
N-benzyl-2-[(2-fluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 5244605
N-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)cyclobutanecarboxamide
CID 3556620
2,4-dichloro-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)benzamide
CID 3361350
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-difluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 4055529
2-[(3-fluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 4059297
3-(3-chloro-4-fluorophenyl)-1-(furan-2-ylmethyl)-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 1058655
3-(3-chloro-2-fluorophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)urea
CID 60577089
N-benzyl-2-[ethylsulfonyl(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 4174401
1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)-3-(2-phenylphenyl)urea
CID 60577038
2-[(2,4-dichlorophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide
CID 3548188
[4-[[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 3340950

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of N-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide (CID 3682047) is N-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for N-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide is O=C(CN(CC1CCCO1)C(=O)Nc1ccc(Cl)cc1Cl)N(Cc1ccccc1)Cc1ccco1.
What is the InChIKey of N-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is RXAHJYVJSGXXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O4/c27-20-10-11-24(23(28)14-20)29-26(33)31(17-22-9-5-13-35-22)18-25(32)30(16-21-8-4-12-34-21)15-19-6-2-1-3-7-19/h1-4,6-8,10-12,14,22H,5,9,13,15-18H2,(H,29,33).
What are the key properties of N-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide?
N-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 516.43 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 3682047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).