N-[(4-imidazol-1-ylphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-(pyridin-3-ylmethyl)methanamine

C21H24N4O — CID 95630548

IUPACN-[(4-imidazol-1-ylphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-(pyridin-3-ylmethyl)methanamine
SMILESc1cncc(CN(Cc2ccc(-n3ccnc3)cc2)C[C@@H]2CCCO2)c1
InChIInChI=1S/C21H24N4O/c1-3-19(13-22-9-1)15-24(16-21-4-2-12-26-21)14-18-5-7-20(8-6-18)25-11-10-23-17-25/h1,3,5-11,13,17,21H,2,4,12,14-16H2/t21-/m0/s1
InChIKeyHIINBSFWAWTXQS-NRFANRHFSA-N
MW348.45 g/mol
LogP3.45
Rot. Bonds7

About N-[(4-imidazol-1-ylphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-(pyridin-3-ylmethyl)methanamine

N-[(4-imidazol-1-ylphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-(pyridin-3-ylmethyl)methanamine (PubChem CID 95630548) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is N-[(4-imidazol-1-ylphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-(pyridin-3-ylmethyl)methanamine.

Molecular Properties

Compound NameN-[(4-imidazol-1-ylphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-(pyridin-3-ylmethyl)methanamine
PubChem CID95630548
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC NameN-[(4-imidazol-1-ylphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-(pyridin-3-ylmethyl)methanamine
SMILESc1cncc(CN(Cc2ccc(-n3ccnc3)cc2)C[C@@H]2CCCO2)c1
InChIInChI=1S/C21H24N4O/c1-3-19(13-22-9-1)15-24(16-21-4-2-12-26-21)14-18-5-7-20(8-6-18)25-11-10-23-17-25/h1,3,5-11,13,17,21H,2,4,12,14-16H2/t21-/m0/s1
InChIKeyHIINBSFWAWTXQS-NRFANRHFSA-N
XLogP3.45
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[[(2R)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]benzoate
CID 95281906
1-(1-cyclopentylpiperidin-4-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine
CID 45198131
1-[[oxolan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]cyclohexan-1-ol
CID 110905251
N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 51493246
N-[(4-imidazol-1-ylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 43220337
N-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-ylmethyl)-1-(oxolan-2-yl)-N-(pyridin-3-ylmethyl)methanamine
CID 75513847
N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-3-ylmethyl)methanamine
CID 51086858
N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 94799650
N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-1-[(2S)-oxolan-2-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 97237374
2-nitro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)aniline
CID 71845616
2-imidazol-1-yl-N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine
CID 134707313
3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea
CID 51119090

Frequently Asked Questions

What is the IUPAC name of N-[(4-imidazol-1-ylphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-(pyridin-3-ylmethyl)methanamine?
The IUPAC name of N-[(4-imidazol-1-ylphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-(pyridin-3-ylmethyl)methanamine (CID 95630548) is N-[(4-imidazol-1-ylphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-(pyridin-3-ylmethyl)methanamine.
What is the SMILES notation for N-[(4-imidazol-1-ylphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-(pyridin-3-ylmethyl)methanamine?
The canonical SMILES for N-[(4-imidazol-1-ylphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-(pyridin-3-ylmethyl)methanamine is c1cncc(CN(Cc2ccc(-n3ccnc3)cc2)C[C@@H]2CCCO2)c1.
What is the InChIKey of N-[(4-imidazol-1-ylphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-(pyridin-3-ylmethyl)methanamine?
The InChIKey is HIINBSFWAWTXQS-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24N4O/c1-3-19(13-22-9-1)15-24(16-21-4-2-12-26-21)14-18-5-7-20(8-6-18)25-11-10-23-17-25/h1,3,5-11,13,17,21H,2,4,12,14-16H2/t21-/m0/s1.
What are the key properties of N-[(4-imidazol-1-ylphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-(pyridin-3-ylmethyl)methanamine?
N-[(4-imidazol-1-ylphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-(pyridin-3-ylmethyl)methanamine has a molecular weight of 348.45 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-imidazol-1-ylphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-(pyridin-3-ylmethyl)methanamine is sourced from PubChem (CID 95630548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).