4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyethyl)butan-1-amine

C15H23N3O2S — CID 62585236

IUPAC4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyethyl)butan-1-amine
SMILESCOCCNCCCCSc1nc2ccc(OC)cc2[nH]1
InChIInChI=1S/C15H23N3O2S/c1-19-9-8-16-7-3-4-10-21-15-17-13-6-5-12(20-2)11-14(13)18-15/h5-6,11,16H,3-4,7-10H2,1-2H3,(H,17,18)
InChIKeyIQRFEAJYFSEVLZ-UHFFFAOYSA-N
MW309.44 g/mol
LogP2.68
Rot. Bonds10

About 4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyethyl)butan-1-amine

4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyethyl)butan-1-amine (PubChem CID 62585236) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyethyl)butan-1-amine.

Molecular Properties

Compound Name4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyethyl)butan-1-amine
PubChem CID62585236
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyethyl)butan-1-amine
SMILESCOCCNCCCCSc1nc2ccc(OC)cc2[nH]1
InChIInChI=1S/C15H23N3O2S/c1-19-9-8-16-7-3-4-10-21-15-17-13-6-5-12(20-2)11-14(13)18-15/h5-6,11,16H,3-4,7-10H2,1-2H3,(H,17,18)
InChIKeyIQRFEAJYFSEVLZ-UHFFFAOYSA-N
XLogP2.68
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylpropan-1-amine
CID 61386487
5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentan-1-ol
CID 62229190
N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 62583196
6-methoxy-2-propylsulfanyl-1H-benzimidazole
CID 2650025
N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]prop-2-yn-1-amine
CID 62583192
N-(cyclopropylmethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanamine
CID 62583195
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-propylpropan-1-amine
CID 61385799
N-ethyl-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]hexan-2-amine
CID 64647947
N'-hydroxy-5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanimidamide
CID 76905937
4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid;hydrobromide
CID 141040481
N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]cyclopropanamine
CID 61386508
2-but-3-ynylsulfanyl-6-methoxy-1H-benzimidazole
CID 63655056

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyethyl)butan-1-amine?
The IUPAC name of 4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyethyl)butan-1-amine (CID 62585236) is 4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyethyl)butan-1-amine.
What is the SMILES notation for 4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyethyl)butan-1-amine?
The canonical SMILES for 4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyethyl)butan-1-amine is COCCNCCCCSc1nc2ccc(OC)cc2[nH]1.
What is the InChIKey of 4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyethyl)butan-1-amine?
The InChIKey is IQRFEAJYFSEVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-19-9-8-16-7-3-4-10-21-15-17-13-6-5-12(20-2)11-14(13)18-15/h5-6,11,16H,3-4,7-10H2,1-2H3,(H,17,18).
What are the key properties of 4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyethyl)butan-1-amine?
4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyethyl)butan-1-amine has a molecular weight of 309.44 g/mol, XLogP of 2.68, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyethyl)butan-1-amine is sourced from PubChem (CID 62585236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).