N-[(2,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-2-amine

C22H28N4O3 — CID 1090123

IUPACN-[(2,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-2-amine
SMILESCOc1ccc(CNc2nc3ccccc3n2CCN2CCOCC2)c(OC)c1
InChIInChI=1S/C22H28N4O3/c1-27-18-8-7-17(21(15-18)28-2)16-23-22-24-19-5-3-4-6-20(19)26(22)10-9-25-11-13-29-14-12-25/h3-8,15H,9-14,16H2,1-2H3,(H,23,24)
InChIKeyFITKLQSRDUUYBR-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.00
Rot. Bonds8

About N-[(2,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-2-amine

N-[(2,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-2-amine (PubChem CID 1090123) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-2-amine.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-2-amine
PubChem CID1090123
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-2-amine
SMILESCOc1ccc(CNc2nc3ccccc3n2CCN2CCOCC2)c(OC)c1
InChIInChI=1S/C22H28N4O3/c1-27-18-8-7-17(21(15-18)28-2)16-23-22-24-19-5-3-4-6-20(19)26(22)10-9-25-11-13-29-14-12-25/h3-8,15H,9-14,16H2,1-2H3,(H,23,24)
InChIKeyFITKLQSRDUUYBR-UHFFFAOYSA-N
XLogP3.00
TPSA60.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-2-amine?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-2-amine (CID 1090123) is N-[(2,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-2-amine.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-2-amine?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-2-amine is COc1ccc(CNc2nc3ccccc3n2CCN2CCOCC2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-2-amine?
The InChIKey is FITKLQSRDUUYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-27-18-8-7-17(21(15-18)28-2)16-23-22-24-19-5-3-4-6-20(19)26(22)10-9-25-11-13-29-14-12-25/h3-8,15H,9-14,16H2,1-2H3,(H,23,24).
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-2-amine?
N-[(2,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-2-amine has a molecular weight of 396.49 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-2-amine is sourced from PubChem (CID 1090123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).