N-[[(3S)-3-(4-fluorophenyl)oxolan-3-yl]methyl]-N-methyl-1-(6-methyl-1H-benzimidazol-2-yl)methanamine

C21H24FN3O — CID 29183605

IUPACN-[[(3S)-3-(4-fluorophenyl)oxolan-3-yl]methyl]-N-methyl-1-(6-methyl-1H-benzimidazol-2-yl)methanamine
SMILESCc1ccc2nc(CN(C)C[C@@]3(c4ccc(F)cc4)CCOC3)[nH]c2c1
InChIInChI=1S/C21H24FN3O/c1-15-3-8-18-19(11-15)24-20(23-18)12-25(2)13-21(9-10-26-14-21)16-4-6-17(22)7-5-16/h3-8,11H,9-10,12-14H2,1-2H3,(H,23,24)/t21-/m0/s1
InChIKeyINQLKLBSWAVADH-NRFANRHFSA-N
MW353.44 g/mol
LogP3.80
Rot. Bonds5

About N-[[(3S)-3-(4-fluorophenyl)oxolan-3-yl]methyl]-N-methyl-1-(6-methyl-1H-benzimidazol-2-yl)methanamine

N-[[(3S)-3-(4-fluorophenyl)oxolan-3-yl]methyl]-N-methyl-1-(6-methyl-1H-benzimidazol-2-yl)methanamine (PubChem CID 29183605) has the molecular formula C21H24FN3O and a molecular weight of 353.44 g/mol. Its IUPAC name is N-[[(3S)-3-(4-fluorophenyl)oxolan-3-yl]methyl]-N-methyl-1-(6-methyl-1H-benzimidazol-2-yl)methanamine.

Molecular Properties

Compound NameN-[[(3S)-3-(4-fluorophenyl)oxolan-3-yl]methyl]-N-methyl-1-(6-methyl-1H-benzimidazol-2-yl)methanamine
PubChem CID29183605
Molecular FormulaC21H24FN3O
Molecular Weight353.44 g/mol
Exact Mass353.19
IUPAC NameN-[[(3S)-3-(4-fluorophenyl)oxolan-3-yl]methyl]-N-methyl-1-(6-methyl-1H-benzimidazol-2-yl)methanamine
SMILESCc1ccc2nc(CN(C)C[C@@]3(c4ccc(F)cc4)CCOC3)[nH]c2c1
InChIInChI=1S/C21H24FN3O/c1-15-3-8-18-19(11-15)24-20(23-18)12-25(2)13-21(9-10-26-14-21)16-4-6-17(22)7-5-16/h3-8,11H,9-10,12-14H2,1-2H3,(H,23,24)/t21-/m0/s1
InChIKeyINQLKLBSWAVADH-NRFANRHFSA-N
XLogP3.80
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-3-(4-fluorophenyl)oxolan-3-yl]methyl]-N-methyl-1-(6-methyl-1H-benzimidazol-2-yl)methanamine?
The IUPAC name of N-[[(3S)-3-(4-fluorophenyl)oxolan-3-yl]methyl]-N-methyl-1-(6-methyl-1H-benzimidazol-2-yl)methanamine (CID 29183605) is N-[[(3S)-3-(4-fluorophenyl)oxolan-3-yl]methyl]-N-methyl-1-(6-methyl-1H-benzimidazol-2-yl)methanamine.
What is the SMILES notation for N-[[(3S)-3-(4-fluorophenyl)oxolan-3-yl]methyl]-N-methyl-1-(6-methyl-1H-benzimidazol-2-yl)methanamine?
The canonical SMILES for N-[[(3S)-3-(4-fluorophenyl)oxolan-3-yl]methyl]-N-methyl-1-(6-methyl-1H-benzimidazol-2-yl)methanamine is Cc1ccc2nc(CN(C)C[C@@]3(c4ccc(F)cc4)CCOC3)[nH]c2c1.
What is the InChIKey of N-[[(3S)-3-(4-fluorophenyl)oxolan-3-yl]methyl]-N-methyl-1-(6-methyl-1H-benzimidazol-2-yl)methanamine?
The InChIKey is INQLKLBSWAVADH-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24FN3O/c1-15-3-8-18-19(11-15)24-20(23-18)12-25(2)13-21(9-10-26-14-21)16-4-6-17(22)7-5-16/h3-8,11H,9-10,12-14H2,1-2H3,(H,23,24)/t21-/m0/s1.
What are the key properties of N-[[(3S)-3-(4-fluorophenyl)oxolan-3-yl]methyl]-N-methyl-1-(6-methyl-1H-benzimidazol-2-yl)methanamine?
N-[[(3S)-3-(4-fluorophenyl)oxolan-3-yl]methyl]-N-methyl-1-(6-methyl-1H-benzimidazol-2-yl)methanamine has a molecular weight of 353.44 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-3-(4-fluorophenyl)oxolan-3-yl]methyl]-N-methyl-1-(6-methyl-1H-benzimidazol-2-yl)methanamine is sourced from PubChem (CID 29183605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).