5-[[2-methoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride

C24H27ClN4O3 — CID 17151617

IUPAC5-[[2-methoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
SMILESCOc1cc(CNCc2cccnc2)ccc1OCc1ccc2c(c1)n(C)c(=O)n2C.Cl
InChIInChI=1S/C24H26N4O3.ClH/c1-27-20-8-6-18(11-21(20)28(2)24(27)29)16-31-22-9-7-17(12-23(22)30-3)13-26-15-19-5-4-10-25-14-19;/h4-12,14,26H,13,15-16H2,1-3H3;1H
InChIKeyVLAKPJWXSJDGKJ-UHFFFAOYSA-N
MW454.96 g/mol
LogP3.57
Rot. Bonds8

About 5-[[2-methoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride

5-[[2-methoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride (PubChem CID 17151617) has the molecular formula C24H27ClN4O3 and a molecular weight of 454.96 g/mol. Its IUPAC name is 5-[[2-methoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name5-[[2-methoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
PubChem CID17151617
Molecular FormulaC24H27ClN4O3
Molecular Weight454.96 g/mol
Exact Mass454.18
IUPAC Name5-[[2-methoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
SMILESCOc1cc(CNCc2cccnc2)ccc1OCc1ccc2c(c1)n(C)c(=O)n2C.Cl
InChIInChI=1S/C24H26N4O3.ClH/c1-27-20-8-6-18(11-21(20)28(2)24(27)29)16-31-22-9-7-17(12-23(22)30-3)13-26-15-19-5-4-10-25-14-19;/h4-12,14,26H,13,15-16H2,1-3H3;1H
InChIKeyVLAKPJWXSJDGKJ-UHFFFAOYSA-N
XLogP3.57
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[[2-methoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride with MolForge

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Related Compounds

1-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine
CID 2997353
5-[[4-[(cyclopentylamino)methyl]-2-methoxyphenoxy]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
CID 132912487
1-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(pyridin-3-ylmethyl)methanamine;hydrochloride
CID 17289276
1-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine
CID 2997399
1-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]-N-methylmethanamine
CID 43278584
5-[[4-[(1-adamantylamino)methyl]-2-methoxyphenoxy]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
CID 17123342
1-(3,4-diethoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride
CID 6473316
1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine;dihydrochloride
CID 17054958
5-[[4-[[(2-methoxyphenyl)methylamino]methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one
CID 17208262
[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methanamine;hydrochloride
CID 42892412
N-[[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]propanamide
CID 38934198
1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine
CID 6473319

Frequently Asked Questions

What is the IUPAC name of 5-[[2-methoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride?
The IUPAC name of 5-[[2-methoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride (CID 17151617) is 5-[[2-methoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride.
What is the SMILES notation for 5-[[2-methoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride?
The canonical SMILES for 5-[[2-methoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride is COc1cc(CNCc2cccnc2)ccc1OCc1ccc2c(c1)n(C)c(=O)n2C.Cl.
What is the InChIKey of 5-[[2-methoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride?
The InChIKey is VLAKPJWXSJDGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3.ClH/c1-27-20-8-6-18(11-21(20)28(2)24(27)29)16-31-22-9-7-17(12-23(22)30-3)13-26-15-19-5-4-10-25-14-19;/h4-12,14,26H,13,15-16H2,1-3H3;1H.
What are the key properties of 5-[[2-methoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride?
5-[[2-methoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride has a molecular weight of 454.96 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-methoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride is sourced from PubChem (CID 17151617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).