1-(2-morpholin-4-ylethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-2-amine;hydrochloride

C23H31ClN4O4 — CID 171700310

IUPAC1-(2-morpholin-4-ylethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-2-amine;hydrochloride
SMILESCOc1cc(CNc2nc3ccccc3n2CCN2CCOCC2)cc(OC)c1OC.Cl
InChIInChI=1S/C23H30N4O4.ClH/c1-28-20-14-17(15-21(29-2)22(20)30-3)16-24-23-25-18-6-4-5-7-19(18)27(23)9-8-26-10-12-31-13-11-26;/h4-7,14-15H,8-13,16H2,1-3H3,(H,24,25);1H
InChIKeyCJKHBQFHGMLDNU-UHFFFAOYSA-N
MW462.98 g/mol
LogP3.43
Rot. Bonds9

About 1-(2-morpholin-4-ylethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-2-amine;hydrochloride

1-(2-morpholin-4-ylethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-2-amine;hydrochloride (PubChem CID 171700310) has the molecular formula C23H31ClN4O4 and a molecular weight of 462.98 g/mol. Its IUPAC name is 1-(2-morpholin-4-ylethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-2-amine;hydrochloride.

Molecular Properties

Compound Name1-(2-morpholin-4-ylethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-2-amine;hydrochloride
PubChem CID171700310
Molecular FormulaC23H31ClN4O4
Molecular Weight462.98 g/mol
Exact Mass462.20
IUPAC Name1-(2-morpholin-4-ylethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-2-amine;hydrochloride
SMILESCOc1cc(CNc2nc3ccccc3n2CCN2CCOCC2)cc(OC)c1OC.Cl
InChIInChI=1S/C23H30N4O4.ClH/c1-28-20-14-17(15-21(29-2)22(20)30-3)16-24-23-25-18-6-4-5-7-19(18)27(23)9-8-26-10-12-31-13-11-26;/h4-7,14-15H,8-13,16H2,1-3H3,(H,24,25);1H
InChIKeyCJKHBQFHGMLDNU-UHFFFAOYSA-N
XLogP3.43
TPSA70.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-ethyl-N-(2-morpholin-4-ylethyl)benzimidazol-2-amine;dihydrochloride
CID 44888954
N-[(3,4-dimethoxyphenyl)methyl]-1-ethylbenzimidazol-2-amine
CID 937788
3-methoxy-N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 91956377
1-[2-(diethylamino)ethyl]-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]benzimidazol-2-amine
CID 75446132
1-butyl-N-[(2,3-dimethoxyphenyl)methyl]benzimidazol-2-amine
CID 4265206
1-[4-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]-1,3,5-triazin-2-yl]-N-(pyridin-2-ylmethyl)benzimidazol-2-amine
CID 23535649
N-methyl-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-amine
CID 82359477
N-[(2,3-dimethoxyphenyl)methyl]-1-ethylbenzimidazol-2-amine
CID 936324
N-[(2,4-dimethoxyphenyl)methyl]-1-propylbenzimidazol-2-amine
CID 937254
N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]-2-phenoxypropanamide
CID 56725089
2-(4-bromophenyl)-N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]acetamide
CID 39855257
2-(4-chlorophenyl)-N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]acetamide
CID 39734554

Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-ylethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-2-amine;hydrochloride?
The IUPAC name of 1-(2-morpholin-4-ylethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-2-amine;hydrochloride (CID 171700310) is 1-(2-morpholin-4-ylethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-2-amine;hydrochloride.
What is the SMILES notation for 1-(2-morpholin-4-ylethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-2-amine;hydrochloride?
The canonical SMILES for 1-(2-morpholin-4-ylethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-2-amine;hydrochloride is COc1cc(CNc2nc3ccccc3n2CCN2CCOCC2)cc(OC)c1OC.Cl.
What is the InChIKey of 1-(2-morpholin-4-ylethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-2-amine;hydrochloride?
The InChIKey is CJKHBQFHGMLDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4.ClH/c1-28-20-14-17(15-21(29-2)22(20)30-3)16-24-23-25-18-6-4-5-7-19(18)27(23)9-8-26-10-12-31-13-11-26;/h4-7,14-15H,8-13,16H2,1-3H3,(H,24,25);1H.
What are the key properties of 1-(2-morpholin-4-ylethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-2-amine;hydrochloride?
1-(2-morpholin-4-ylethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-2-amine;hydrochloride has a molecular weight of 462.98 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-ylethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-2-amine;hydrochloride is sourced from PubChem (CID 171700310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).