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

C29H39FN4O3 — CID 76615945

IUPACN-(3-amino-4-methoxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
SMILESCOCC(=O)N(CCC(N)COC)C(c1nc(-c2cccc(F)c2)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C29H39FN4O3/c1-29(2,3)27(34(26(35)20-37-5)15-14-24(31)19-36-4)28-32-25(22-12-9-13-23(30)16-22)18-33(28)17-21-10-7-6-8-11-21/h6-13,16,18,24,27H,14-15,17,19-20,31H2,1-5H3
InChIKeyYCKIVXRVVNMXIK-UHFFFAOYSA-N
MW510.65 g/mol
LogP4.66
Rot. Bonds12

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

N-(3-amino-4-methoxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide (PubChem CID 76615945) has the molecular formula C29H39FN4O3 and a molecular weight of 510.65 g/mol. Its IUPAC name is N-(3-amino-4-methoxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-(3-amino-4-methoxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
PubChem CID76615945
Molecular FormulaC29H39FN4O3
Molecular Weight510.65 g/mol
Exact Mass510.30
IUPAC NameN-(3-amino-4-methoxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
SMILESCOCC(=O)N(CCC(N)COC)C(c1nc(-c2cccc(F)c2)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C29H39FN4O3/c1-29(2,3)27(34(26(35)20-37-5)15-14-24(31)19-36-4)28-32-25(22-12-9-13-23(30)16-22)18-33(28)17-21-10-7-6-8-11-21/h6-13,16,18,24,27H,14-15,17,19-20,31H2,1-5H3
InChIKeyYCKIVXRVVNMXIK-UHFFFAOYSA-N
XLogP4.66
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.65
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-amino-4-hydroxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 76615927
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
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-[(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
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-(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-[(3S)-3-amino-4-methoxybutyl]-N-[(1R)-1-[1-benzyl-4-(2-ethenyl-5-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]morpholine-4-carboxamide
CID 143412030
(3S)-1-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-4-methoxybutane-1,3-diamine
CID 67403839
N-(3-amino-4-hydroxybutyl)-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-2-(tetrazol-2-yl)acetamide
CID 76616075

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methoxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide?
The IUPAC name of N-(3-amino-4-methoxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide (CID 76615945) is N-(3-amino-4-methoxybutyl)-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-methoxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide?
The canonical SMILES for N-(3-amino-4-methoxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide is COCC(=O)N(CCC(N)COC)C(c1nc(-c2cccc(F)c2)cn1Cc1ccccc1)C(C)(C)C.
What is the InChIKey of N-(3-amino-4-methoxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide?
The InChIKey is YCKIVXRVVNMXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN4O3/c1-29(2,3)27(34(26(35)20-37-5)15-14-24(31)19-36-4)28-32-25(22-12-9-13-23(30)16-22)18-33(28)17-21-10-7-6-8-11-21/h6-13,16,18,24,27H,14-15,17,19-20,31H2,1-5H3.
What are the key properties of N-(3-amino-4-methoxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide?
N-(3-amino-4-methoxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide has a molecular weight of 510.65 g/mol, XLogP of 4.66, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methoxybutyl)-N-[1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide is sourced from PubChem (CID 76615945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).