2-[(5-butoxy-6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N-dimethylaniline

C22H29N3O3S — CID 14578618

IUPAC2-[(5-butoxy-6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N-dimethylaniline
SMILESCCCCOc1cc2nc(S(=O)Cc3ccccc3N(C)C)[nH]c2cc1OCC
InChIInChI=1S/C22H29N3O3S/c1-5-7-12-28-21-14-18-17(13-20(21)27-6-2)23-22(24-18)29(26)15-16-10-8-9-11-19(16)25(3)4/h8-11,13-14H,5-7,12,15H2,1-4H3,(H,23,24)
InChIKeyTYDIPNPYUSJBTR-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.51
Rot. Bonds10

About 2-[(5-butoxy-6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N-dimethylaniline

2-[(5-butoxy-6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N-dimethylaniline (PubChem CID 14578618) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-[(5-butoxy-6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name2-[(5-butoxy-6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N-dimethylaniline
PubChem CID14578618
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name2-[(5-butoxy-6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N-dimethylaniline
SMILESCCCCOc1cc2nc(S(=O)Cc3ccccc3N(C)C)[nH]c2cc1OCC
InChIInChI=1S/C22H29N3O3S/c1-5-7-12-28-21-14-18-17(13-20(21)27-6-2)23-22(24-18)29(26)15-16-10-8-9-11-19(16)25(3)4/h8-11,13-14H,5-7,12,15H2,1-4H3,(H,23,24)
InChIKeyTYDIPNPYUSJBTR-UHFFFAOYSA-N
XLogP4.51
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N,3,6-tetramethylaniline
CID 14578648
2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N,4-trimethylaniline
CID 14578613
2-[(5-ethylsulfinyl-1H-imidazo[4,5-b]pyridin-2-yl)sulfinylmethyl]-N,N-dimethylaniline
CID 14329453
2-[(7-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfinylmethyl]-N,N-dimethylaniline
CID 19820955
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N,3-trimethylaniline
CID 14578624
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N-dimethylpyrimidin-4-amine
CID 14306142
6,7,16,17,26,27-hexabutoxy-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene
CID 86222385
2-[[4-(2-ethoxyethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 112758398
6-methoxy-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole
CID 13018818
2-[[4-(3-ethoxypropoxy)-3-propan-2-yl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 91222726
2-[(4-methylfuran-3-yl)methylsulfinyl]-1H-benzimidazole
CID 67700268
2-[(2-bromophenyl)methylsulfinyl]-3H-benzimidazol-5-amine
CID 61367877

Frequently Asked Questions

What is the IUPAC name of 2-[(5-butoxy-6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N-dimethylaniline?
The IUPAC name of 2-[(5-butoxy-6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N-dimethylaniline (CID 14578618) is 2-[(5-butoxy-6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N-dimethylaniline.
What is the SMILES notation for 2-[(5-butoxy-6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N-dimethylaniline?
The canonical SMILES for 2-[(5-butoxy-6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N-dimethylaniline is CCCCOc1cc2nc(S(=O)Cc3ccccc3N(C)C)[nH]c2cc1OCC.
What is the InChIKey of 2-[(5-butoxy-6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N-dimethylaniline?
The InChIKey is TYDIPNPYUSJBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-5-7-12-28-21-14-18-17(13-20(21)27-6-2)23-22(24-18)29(26)15-16-10-8-9-11-19(16)25(3)4/h8-11,13-14H,5-7,12,15H2,1-4H3,(H,23,24).
What are the key properties of 2-[(5-butoxy-6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N-dimethylaniline?
2-[(5-butoxy-6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N-dimethylaniline has a molecular weight of 415.56 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-butoxy-6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N-dimethylaniline is sourced from PubChem (CID 14578618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).