methyl 6-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]hexanoate

C22H27N3O3 — CID 175084263

IUPACmethyl 6-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]hexanoate
SMILESCOC(=O)CCCCCNc1nc2ccccc2n1Cc1ccc(OC)cc1
InChIInChI=1S/C22H27N3O3/c1-27-18-13-11-17(12-14-18)16-25-20-9-6-5-8-19(20)24-22(25)23-15-7-3-4-10-21(26)28-2/h5-6,8-9,11-14H,3-4,7,10,15-16H2,1-2H3,(H,23,24)
InChIKeyHKKLCMALYRHXBT-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.24
Rot. Bonds10

About methyl 6-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]hexanoate

methyl 6-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]hexanoate (PubChem CID 175084263) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is methyl 6-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]hexanoate
PubChem CID175084263
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Namemethyl 6-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]hexanoate
SMILESCOC(=O)CCCCCNc1nc2ccccc2n1Cc1ccc(OC)cc1
InChIInChI=1S/C22H27N3O3/c1-27-18-13-11-17(12-14-18)16-25-20-9-6-5-8-19(20)24-22(25)23-15-7-3-4-10-21(26)28-2/h5-6,8-9,11-14H,3-4,7,10,15-16H2,1-2H3,(H,23,24)
InChIKeyHKKLCMALYRHXBT-UHFFFAOYSA-N
XLogP4.24
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]-1-(4-methoxyphenyl)ethanone
CID 2850347
2-[(1-benzylbenzimidazol-2-yl)amino]ethanol
CID 2772581
ethyl 4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoate
CID 14953040
N-[5-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide
CID 16994327
N-[5-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pentyl]furan-2-carboxamide
CID 16994651
methyl 2-[4-[2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]acetyl]phenoxy]acetate bromide
CID 53351445
tert-butyl (2S)-2-[[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97168193
N-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]propanamide
CID 17006058
2,2,2-trifluoro-N-[1-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]benzimidazol-2-yl]acetamide
CID 42605737
tert-butyl (3S)-3-[[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97168195
N-[3-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]propyl]thiophene-2-carboxamide
CID 16982069
N-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]benzamide
CID 17006669

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]hexanoate?
The IUPAC name of methyl 6-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]hexanoate (CID 175084263) is methyl 6-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]hexanoate?
The canonical SMILES for methyl 6-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]hexanoate is COC(=O)CCCCCNc1nc2ccccc2n1Cc1ccc(OC)cc1.
What is the InChIKey of methyl 6-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]hexanoate?
The InChIKey is HKKLCMALYRHXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-27-18-13-11-17(12-14-18)16-25-20-9-6-5-8-19(20)24-22(25)23-15-7-3-4-10-21(26)28-2/h5-6,8-9,11-14H,3-4,7,10,15-16H2,1-2H3,(H,23,24).
What are the key properties of methyl 6-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]hexanoate?
methyl 6-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]hexanoate has a molecular weight of 381.48 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]hexanoate is sourced from PubChem (CID 175084263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).