N-(3-amino-4-hydroxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide

C28H37FN4O3 — CID 76615927

IUPACN-(3-amino-4-hydroxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
SMILESCOCC(=O)N(CCC(N)CO)C(c1nc(-c2cccc(F)c2)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C28H37FN4O3/c1-28(2,3)26(33(25(35)19-36-4)14-13-23(30)18-34)27-31-24(21-11-8-12-22(29)15-21)17-32(27)16-20-9-6-5-7-10-20/h5-12,15,17,23,26,34H,13-14,16,18-19,30H2,1-4H3
InChIKeyOQANZRKOWRKXIM-UHFFFAOYSA-N
MW496.63 g/mol
LogP4.01
Rot. Bonds11

About N-(3-amino-4-hydroxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide

N-(3-amino-4-hydroxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide (PubChem CID 76615927) has the molecular formula C28H37FN4O3 and a molecular weight of 496.63 g/mol. Its IUPAC name is N-(3-amino-4-hydroxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-(3-amino-4-hydroxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
PubChem CID76615927
Molecular FormulaC28H37FN4O3
Molecular Weight496.63 g/mol
Exact Mass496.28
IUPAC NameN-(3-amino-4-hydroxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
SMILESCOCC(=O)N(CCC(N)CO)C(c1nc(-c2cccc(F)c2)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C28H37FN4O3/c1-28(2,3)26(33(25(35)19-36-4)14-13-23(30)18-34)27-31-24(21-11-8-12-22(29)15-21)17-32(27)16-20-9-6-5-7-10-20/h5-12,15,17,23,26,34H,13-14,16,18-19,30H2,1-4H3
InChIKeyOQANZRKOWRKXIM-UHFFFAOYSA-N
XLogP4.01
TPSA93.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-amino-4-methoxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 76615945
N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 67014633
N-[(3R)-3-aminobutyl]-N-[1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 71217690
N-(3-amino-4-methoxybutyl)-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-bis(methylsulfonyl)propyl]-2-methoxyacetamide
CID 87236571
1-(3-amino-4-fluorobutyl)-1-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-3,3-dimethylurea
CID 67403282
N-[(3S)-3-amino-4-methoxybutyl]-N-[(1R)-1-[1-benzyl-4-(2-ethenyl-5-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 143160888
N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[1-benzyl-4-(1,3-thiazol-2-yl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 68813320
N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide
CID 42641862
N-(3-aminopropyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 71217687
N-(3-amino-4-hydroxybutyl)-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-2-(tetrazol-2-yl)acetamide
CID 76616075
1-[(2R)-3-amino-2-fluoropropyl]-1-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]urea
CID 67406180
N-(3-amino-2-fluoropropyl)-N-[1-[1-[(3-cyanophenyl)methyl]-4-phenylimidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 76616040

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-hydroxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide?
The IUPAC name of N-(3-amino-4-hydroxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide (CID 76615927) is N-(3-amino-4-hydroxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide.
What is the SMILES notation for N-(3-amino-4-hydroxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide?
The canonical SMILES for N-(3-amino-4-hydroxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide is COCC(=O)N(CCC(N)CO)C(c1nc(-c2cccc(F)c2)cn1Cc1ccccc1)C(C)(C)C.
What is the InChIKey of N-(3-amino-4-hydroxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide?
The InChIKey is OQANZRKOWRKXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN4O3/c1-28(2,3)26(33(25(35)19-36-4)14-13-23(30)18-34)27-31-24(21-11-8-12-22(29)15-21)17-32(27)16-20-9-6-5-7-10-20/h5-12,15,17,23,26,34H,13-14,16,18-19,30H2,1-4H3.
What are the key properties of N-(3-amino-4-hydroxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide?
N-(3-amino-4-hydroxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide has a molecular weight of 496.63 g/mol, XLogP of 4.01, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-hydroxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide is sourced from PubChem (CID 76615927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).