N-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine

C18H22N3O+ — CID 51373455

IUPACN-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine
SMILESCCOc1ccc(CNc2ccc3c(c2)[nH]c(C)[n+]3C)cc1
InChIInChI=1S/C18H21N3O/c1-4-22-16-8-5-14(6-9-16)12-19-15-7-10-18-17(11-15)20-13(2)21(18)3/h5-11,19H,4,12H2,1-3H3/p+1
InChIKeyVGXKZZJKZUGZQX-UHFFFAOYSA-O
MW296.39 g/mol
LogP3.31
Rot. Bonds5

About N-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine

N-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine (PubChem CID 51373455) has the molecular formula C18H22N3O+ and a molecular weight of 296.39 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine
PubChem CID51373455
Molecular FormulaC18H22N3O+
Molecular Weight296.39 g/mol
Exact Mass296.18
IUPAC NameN-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine
SMILESCCOc1ccc(CNc2ccc3c(c2)[nH]c(C)[n+]3C)cc1
InChIInChI=1S/C18H21N3O/c1-4-22-16-8-5-14(6-9-16)12-19-15-7-10-18-17(11-15)20-13(2)21(18)3/h5-11,19H,4,12H2,1-3H3/p+1
InChIKeyVGXKZZJKZUGZQX-UHFFFAOYSA-O
XLogP3.31
TPSA40.93 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine
CID 51373666
N-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine
CID 51373449
4-[(4-ethoxyanilino)methyl]phenol
CID 3271066
N-[(4-ethoxyphenyl)methyl]-3-methylsulfanylaniline
CID 828986
N-[(4-ethoxyphenyl)methyl]quinolin-6-amine
CID 62636132
N-[(4-ethoxyphenyl)methyl]-3-propan-2-ylaniline
CID 28545977
methyl 3-[(4-ethoxyphenyl)methylamino]benzoate
CID 43217515
3-chloro-N-[(4-ethoxyphenyl)methyl]-4-nitroaniline
CID 82865358
4-ethoxy-N-[[4-[(4-ethoxyanilino)methyl]-3-fluorophenyl]methyl]aniline
CID 132991407
3-[(4-ethoxyphenyl)methylamino]benzamide
CID 28650475
N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline
CID 54798833
4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline
CID 54799653

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine?
The IUPAC name of N-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine (CID 51373455) is N-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine.
What is the SMILES notation for N-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine?
The canonical SMILES for N-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine is CCOc1ccc(CNc2ccc3c(c2)[nH]c(C)[n+]3C)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine?
The InChIKey is VGXKZZJKZUGZQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N3O/c1-4-22-16-8-5-14(6-9-16)12-19-15-7-10-18-17(11-15)20-13(2)21(18)3/h5-11,19H,4,12H2,1-3H3/p+1.
What are the key properties of N-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine?
N-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine has a molecular weight of 296.39 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine is sourced from PubChem (CID 51373455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).