tert-butyl N-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methylamino]butan-2-yl]-N-methylcarbamate

C25H33FN4O2 — CID 57110006

IUPACtert-butyl N-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methylamino]butan-2-yl]-N-methylcarbamate
SMILESCC(CCNCc1nc2ccccc2n1Cc1ccc(F)cc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H33FN4O2/c1-18(29(5)24(31)32-25(2,3)4)14-15-27-16-23-28-21-8-6-7-9-22(21)30(23)17-19-10-12-20(26)13-11-19/h6-13,18,27H,14-17H2,1-5H3
InChIKeyHPKMICZCEKTXIJ-UHFFFAOYSA-N
MW440.56 g/mol
LogP4.96
Rot. Bonds8

About tert-butyl N-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methylamino]butan-2-yl]-N-methylcarbamate

tert-butyl N-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methylamino]butan-2-yl]-N-methylcarbamate (PubChem CID 57110006) has the molecular formula C25H33FN4O2 and a molecular weight of 440.56 g/mol. Its IUPAC name is tert-butyl N-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methylamino]butan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methylamino]butan-2-yl]-N-methylcarbamate
PubChem CID57110006
Molecular FormulaC25H33FN4O2
Molecular Weight440.56 g/mol
Exact Mass440.26
IUPAC Nametert-butyl N-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methylamino]butan-2-yl]-N-methylcarbamate
SMILESCC(CCNCc1nc2ccccc2n1Cc1ccc(F)cc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H33FN4O2/c1-18(29(5)24(31)32-25(2,3)4)14-15-27-16-23-28-21-8-6-7-9-22(21)30(23)17-19-10-12-20(26)13-11-19/h6-13,18,27H,14-17H2,1-5H3
InChIKeyHPKMICZCEKTXIJ-UHFFFAOYSA-N
XLogP4.96
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-N-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]butanamide
CID 17006380
tert-butyl N-[4-(1H-benzimidazol-2-ylmethylamino)butan-2-yl]-N-methylcarbamate
CID 57116484
N-[2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylpropanamide
CID 976977
N-[(1-benzylbenzimidazol-2-yl)methyl]-3-methylbutan-1-amine
CID 134084344
tert-butyl N-[4-[[4-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoylamino]butan-2-yl]-N-methylcarbamate
CID 146146014
N-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-3-phenylpropanamide
CID 16970622
4-fluoro-N-[[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]methyl]benzamide
CID 17008866
2-ethyl-N-[[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]methyl]butanamide
CID 17006384
N-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]propanamide
CID 17006058
2-(4-chlorophenoxy)-N-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]acetamide
CID 16971102
N-[(1-benzylbenzimidazol-2-yl)methyl]butan-1-amine
CID 134084343
1-[(4-fluorophenyl)methyl]-N,N-dimethylbenzimidazol-2-amine
CID 72702181

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methylamino]butan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methylamino]butan-2-yl]-N-methylcarbamate (CID 57110006) is tert-butyl N-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methylamino]butan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methylamino]butan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methylamino]butan-2-yl]-N-methylcarbamate is CC(CCNCc1nc2ccccc2n1Cc1ccc(F)cc1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methylamino]butan-2-yl]-N-methylcarbamate?
The InChIKey is HPKMICZCEKTXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O2/c1-18(29(5)24(31)32-25(2,3)4)14-15-27-16-23-28-21-8-6-7-9-22(21)30(23)17-19-10-12-20(26)13-11-19/h6-13,18,27H,14-17H2,1-5H3.
What are the key properties of tert-butyl N-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methylamino]butan-2-yl]-N-methylcarbamate?
tert-butyl N-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methylamino]butan-2-yl]-N-methylcarbamate has a molecular weight of 440.56 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methylamino]butan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 57110006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).