(1R)-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(1-methylbenzimidazol-2-yl)ethanamine

C22H29N3O3 — CID 95772855

IUPAC(1R)-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(1-methylbenzimidazol-2-yl)ethanamine
SMILESCOCCCOc1cc(CN[C@H](C)c2nc3ccccc3n2C)ccc1OC
InChIInChI=1S/C22H29N3O3/c1-16(22-24-18-8-5-6-9-19(18)25(22)2)23-15-17-10-11-20(27-4)21(14-17)28-13-7-12-26-3/h5-6,8-11,14,16,23H,7,12-13,15H2,1-4H3/t16-/m1/s1
InChIKeyMLEHGJRWCWMYSH-MRXNPFEDSA-N
MW383.49 g/mol
LogP3.85
Rot. Bonds10

About (1R)-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(1-methylbenzimidazol-2-yl)ethanamine

(1R)-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(1-methylbenzimidazol-2-yl)ethanamine (PubChem CID 95772855) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is (1R)-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(1-methylbenzimidazol-2-yl)ethanamine.

Molecular Properties

Compound Name(1R)-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(1-methylbenzimidazol-2-yl)ethanamine
PubChem CID95772855
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name(1R)-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(1-methylbenzimidazol-2-yl)ethanamine
SMILESCOCCCOc1cc(CN[C@H](C)c2nc3ccccc3n2C)ccc1OC
InChIInChI=1S/C22H29N3O3/c1-16(22-24-18-8-5-6-9-19(18)25(22)2)23-15-17-10-11-20(27-4)21(14-17)28-13-7-12-26-3/h5-6,8-11,14,16,23H,7,12-13,15H2,1-4H3/t16-/m1/s1
InChIKeyMLEHGJRWCWMYSH-MRXNPFEDSA-N
XLogP3.85
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methoxyphenyl)methyl]-1-(1-methylbenzimidazol-2-yl)ethanamine
CID 43823447
N-[[3-methoxy-4-(3-methoxypropoxy)phenyl]methyl]propan-2-amine
CID 54935357
N-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]propan-2-amine
CID 39356684
N-[1-(1-methylbenzimidazol-2-yl)ethyl]butan-1-amine
CID 43192433
(1S)-1-(1-methylbenzimidazol-2-yl)-N-(pyridin-3-ylmethyl)ethanamine
CID 28671585
2-(3,4-dimethoxyphenyl)-N-[1-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]ethyl]acetamide
CID 16972885
2-(3,4-dimethoxyphenyl)-N-[1-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]ethyl]acetamide
CID 16972884
1-(1,3-dimethylpyrazol-4-yl)-N-[(4-methoxy-3-pentoxyphenyl)methyl]ethanamine
CID 119122606
[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate
CID 95787306
3,4-dimethoxy-N-[1-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 17010037
N-methoxy-1-(1-methylbenzimidazol-2-yl)ethanamine
CID 82706490
4-[1-(1-methylbenzimidazol-2-yl)ethylamino]butan-1-ol
CID 106840769

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(1-methylbenzimidazol-2-yl)ethanamine?
The IUPAC name of (1R)-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(1-methylbenzimidazol-2-yl)ethanamine (CID 95772855) is (1R)-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(1-methylbenzimidazol-2-yl)ethanamine.
What is the SMILES notation for (1R)-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(1-methylbenzimidazol-2-yl)ethanamine?
The canonical SMILES for (1R)-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(1-methylbenzimidazol-2-yl)ethanamine is COCCCOc1cc(CN[C@H](C)c2nc3ccccc3n2C)ccc1OC.
What is the InChIKey of (1R)-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(1-methylbenzimidazol-2-yl)ethanamine?
The InChIKey is MLEHGJRWCWMYSH-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-16(22-24-18-8-5-6-9-19(18)25(22)2)23-15-17-10-11-20(27-4)21(14-17)28-13-7-12-26-3/h5-6,8-11,14,16,23H,7,12-13,15H2,1-4H3/t16-/m1/s1.
What are the key properties of (1R)-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(1-methylbenzimidazol-2-yl)ethanamine?
(1R)-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(1-methylbenzimidazol-2-yl)ethanamine has a molecular weight of 383.49 g/mol, XLogP of 3.85, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(1-methylbenzimidazol-2-yl)ethanamine is sourced from PubChem (CID 95772855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).