N-(1H-benzimidazol-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine

C22H27N3O3 — CID 51492860

IUPACN-(1H-benzimidazol-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
SMILESCOc1ccc(CN(Cc2nc3ccccc3[nH]2)C[C@H]2CCCO2)cc1OC
InChIInChI=1S/C22H27N3O3/c1-26-20-10-9-16(12-21(20)27-2)13-25(14-17-6-5-11-28-17)15-22-23-18-7-3-4-8-19(18)24-22/h3-4,7-10,12,17H,5-6,11,13-15H2,1-2H3,(H,23,24)/t17-/m1/s1
InChIKeyNXNRBPIRGLXTCF-QGZVFWFLSA-N
MW381.48 g/mol
LogP3.76
Rot. Bonds8

About N-(1H-benzimidazol-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine

N-(1H-benzimidazol-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine (PubChem CID 51492860) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
PubChem CID51492860
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
SMILESCOc1ccc(CN(Cc2nc3ccccc3[nH]2)C[C@H]2CCCO2)cc1OC
InChIInChI=1S/C22H27N3O3/c1-26-20-10-9-16(12-21(20)27-2)13-25(14-17-6-5-11-28-17)15-22-23-18-7-3-4-8-19(18)24-22/h3-4,7-10,12,17H,5-6,11,13-15H2,1-2H3,(H,23,24)/t17-/m1/s1
InChIKeyNXNRBPIRGLXTCF-QGZVFWFLSA-N
XLogP3.76
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-3-ylmethyl)-1-(oxolan-2-yl)methanamine
CID 43818563
5-[[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-N-methylpyrimidin-2-amine
CID 16677248
N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanamine
CID 92597906
2-methoxy-5-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenol
CID 43818704
N-[(3,4-dimethoxyphenyl)methyl]-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 92597912
N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine
CID 43818512
5-[[(4-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenol
CID 51497042
N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 60500846
N-[(4-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 46962825
5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-methoxyaniline
CID 61433743
(2S)-1-[(3,4-dimethoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93161117
5-[[(3-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-2-methoxyphenol
CID 43818526

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine (CID 51492860) is N-(1H-benzimidazol-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine is COc1ccc(CN(Cc2nc3ccccc3[nH]2)C[C@H]2CCCO2)cc1OC.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine?
The InChIKey is NXNRBPIRGLXTCF-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-26-20-10-9-16(12-21(20)27-2)13-25(14-17-6-5-11-28-17)15-22-23-18-7-3-4-8-19(18)24-22/h3-4,7-10,12,17H,5-6,11,13-15H2,1-2H3,(H,23,24)/t17-/m1/s1.
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine?
N-(1H-benzimidazol-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine has a molecular weight of 381.48 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine is sourced from PubChem (CID 51492860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).