2-[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide

C26H30FN3O3 — CID 4278791

IUPAC2-[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
SMILESCc1cccc(C)c1NC(=O)N(CC(=O)N(Cc1ccc(F)cc1)Cc1ccco1)C(C)C
InChIInChI=1S/C26H30FN3O3/c1-18(2)30(26(32)28-25-19(3)7-5-8-20(25)4)17-24(31)29(16-23-9-6-14-33-23)15-21-10-12-22(27)13-11-21/h5-14,18H,15-17H2,1-4H3,(H,28,32)
InChIKeyISWVKPXIFJLRHS-UHFFFAOYSA-N
MW451.54 g/mol
LogP5.51
Rot. Bonds8

About 2-[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide

2-[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 4278791) has the molecular formula C26H30FN3O3 and a molecular weight of 451.54 g/mol. Its IUPAC name is 2-[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID4278791
Molecular FormulaC26H30FN3O3
Molecular Weight451.54 g/mol
Exact Mass451.23
IUPAC Name2-[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
SMILESCc1cccc(C)c1NC(=O)N(CC(=O)N(Cc1ccc(F)cc1)Cc1ccco1)C(C)C
InChIInChI=1S/C26H30FN3O3/c1-18(2)30(26(32)28-25-19(3)7-5-8-20(25)4)17-24(31)29(16-23-9-6-14-33-23)15-21-10-12-22(27)13-11-21/h5-14,18H,15-17H2,1-4H3,(H,28,32)
InChIKeyISWVKPXIFJLRHS-UHFFFAOYSA-N
XLogP5.51
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.54
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 3586658
N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 4149991
ethyl 4-[[[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate
CID 42773525
N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylpropanamide
CID 5169178
N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide
CID 3433525
2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 4171568
3-chloro-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 3355017
3-chloro-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide
CID 4068330
N-benzyl-N-(furan-2-ylmethyl)-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]acetamide
CID 4189347
2-[(3-fluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 3577808
N-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-butyl-N-propan-2-ylbenzamide
CID 3690061
N-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide
CID 4574120

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide (CID 4278791) is 2-[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide is Cc1cccc(C)c1NC(=O)N(CC(=O)N(Cc1ccc(F)cc1)Cc1ccco1)C(C)C.
What is the InChIKey of 2-[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is ISWVKPXIFJLRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O3/c1-18(2)30(26(32)28-25-19(3)7-5-8-20(25)4)17-24(31)29(16-23-9-6-14-33-23)15-21-10-12-22(27)13-11-21/h5-14,18H,15-17H2,1-4H3,(H,28,32).
What are the key properties of 2-[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide?
2-[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 451.54 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 4278791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).