2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide

C27H32FN3O3 — CID 4171568

IUPAC2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
SMILESCc1cccc(NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2ccco2)CC(C)C)c1C
InChIInChI=1S/C27H32FN3O3/c1-19(2)15-31(27(33)29-25-9-5-7-20(3)21(25)4)18-26(32)30(17-24-8-6-14-34-24)16-22-10-12-23(28)13-11-22/h5-14,19H,15-18H2,1-4H3,(H,29,33)
InChIKeyKBGKBOWANQDEOI-UHFFFAOYSA-N
MW465.57 g/mol
LogP5.75
Rot. Bonds9

About 2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide

2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 4171568) has the molecular formula C27H32FN3O3 and a molecular weight of 465.57 g/mol. Its IUPAC name is 2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID4171568
Molecular FormulaC27H32FN3O3
Molecular Weight465.57 g/mol
Exact Mass465.24
IUPAC Name2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
SMILESCc1cccc(NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2ccco2)CC(C)C)c1C
InChIInChI=1S/C27H32FN3O3/c1-19(2)15-31(27(33)29-25-9-5-7-20(3)21(25)4)18-26(32)30(17-24-8-6-14-34-24)16-22-10-12-23(28)13-11-22/h5-14,19H,15-18H2,1-4H3,(H,29,33)
InChIKeyKBGKBOWANQDEOI-UHFFFAOYSA-N
XLogP5.75
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.57
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-fluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 3577808
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 4577854
2-[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 4278791
N-[(4-fluorophenyl)methyl]-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3944333
N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-[naphthalen-1-ylcarbamoyl(propyl)amino]acetamide
CID 3601767
N-[(4-fluorophenyl)methyl]-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4592676
2-[(2-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 5105102
N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
CID 4058706
2-[(2,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 3586658
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 4252670
N-(furan-2-ylmethyl)-2-[(2-methoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-(2-phenylethyl)acetamide
CID 4689277
N-(furan-2-ylmethyl)-2-[2-methylpropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(2-phenylethyl)acetamide
CID 5188830

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide (CID 4171568) is 2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide is Cc1cccc(NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2ccco2)CC(C)C)c1C.
What is the InChIKey of 2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is KBGKBOWANQDEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O3/c1-19(2)15-31(27(33)29-25-9-5-7-20(3)21(25)4)18-26(32)30(17-24-8-6-14-34-24)16-22-10-12-23(28)13-11-22/h5-14,19H,15-18H2,1-4H3,(H,29,33).
What are the key properties of 2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide?
2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 465.57 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 4171568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).