2-[(2-bromophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide

C28H32BrFN4O4 — CID 3301442

IUPAC2-[(2-bromophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(CN(CCCN1CCOCC1)C(=O)Nc1ccccc1Br)N(Cc1ccc(F)cc1)Cc1ccco1
InChIInChI=1S/C28H32BrFN4O4/c29-25-6-1-2-7-26(25)31-28(36)33(13-4-12-32-14-17-37-18-15-32)21-27(35)34(20-24-5-3-16-38-24)19-22-8-10-23(30)11-9-22/h1-3,5-11,16H,4,12-15,17-21H2,(H,31,36)
InChIKeyIWNKZGIZUDHVTR-UHFFFAOYSA-N
MW587.49 g/mol
LogP4.97
Rot. Bonds11

About 2-[(2-bromophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide

2-[(2-bromophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 3301442) has the molecular formula C28H32BrFN4O4 and a molecular weight of 587.49 g/mol. Its IUPAC name is 2-[(2-bromophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(2-bromophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID3301442
Molecular FormulaC28H32BrFN4O4
Molecular Weight587.49 g/mol
Exact Mass586.16
IUPAC Name2-[(2-bromophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(CN(CCCN1CCOCC1)C(=O)Nc1ccccc1Br)N(Cc1ccc(F)cc1)Cc1ccco1
InChIInChI=1S/C28H32BrFN4O4/c29-25-6-1-2-7-26(25)31-28(36)33(13-4-12-32-14-17-37-18-15-32)21-27(35)34(20-24-5-3-16-38-24)19-22-8-10-23(30)11-9-22/h1-3,5-11,16H,4,12-15,17-21H2,(H,31,36)
InChIKeyIWNKZGIZUDHVTR-UHFFFAOYSA-N
XLogP4.97
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.49
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[(3-fluorophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 4255945
N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)butanamide
CID 3541849
2-[1-adamantylcarbamoyl(3-morpholin-4-ylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 4283754
N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-[3-morpholin-4-ylpropyl-(2-phenoxyacetyl)amino]acetamide
CID 3683511
2-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 4106421
N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)naphthalene-1-carboxamide
CID 42773435
N-benzyl-N-(furan-2-ylmethyl)-2-[(4-methylsulfanylphenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]acetamide
CID 3373428
N-benzyl-2-[(3-chloro-4-fluorophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 3256305
2-[butylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 5099363
N-benzyl-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 4983558
2-[dimethylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 5244604
N-benzyl-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl(phenylcarbamoyl)amino]acetamide
CID 42773151

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(2-bromophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide (CID 3301442) is 2-[(2-bromophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(2-bromophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(2-bromophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide is O=C(CN(CCCN1CCOCC1)C(=O)Nc1ccccc1Br)N(Cc1ccc(F)cc1)Cc1ccco1.
What is the InChIKey of 2-[(2-bromophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is IWNKZGIZUDHVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrFN4O4/c29-25-6-1-2-7-26(25)31-28(36)33(13-4-12-32-14-17-37-18-15-32)21-27(35)34(20-24-5-3-16-38-24)19-22-8-10-23(30)11-9-22/h1-3,5-11,16H,4,12-15,17-21H2,(H,31,36).
What are the key properties of 2-[(2-bromophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide?
2-[(2-bromophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 587.49 g/mol, XLogP of 4.97, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 3301442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).