2-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-phenothiazin-10-ylpropan-1-amine

C26H28N4S — CID 3046316

IUPAC2-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-phenothiazin-10-ylpropan-1-amine
SMILESCc1nc2ccccc2n1CCNCC(C)CN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C26H28N4S/c1-19(17-27-15-16-29-20(2)28-21-9-3-4-10-22(21)29)18-30-23-11-5-7-13-25(23)31-26-14-8-6-12-24(26)30/h3-14,19,27H,15-18H2,1-2H3
InChIKeyDCEGUNVMGLBVMD-UHFFFAOYSA-N
MW428.61 g/mol
LogP5.87
Rot. Bonds7

About 2-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-phenothiazin-10-ylpropan-1-amine

2-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-phenothiazin-10-ylpropan-1-amine (PubChem CID 3046316) has the molecular formula C26H28N4S and a molecular weight of 428.61 g/mol. Its IUPAC name is 2-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-phenothiazin-10-ylpropan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-phenothiazin-10-ylpropan-1-amine
PubChem CID3046316
Molecular FormulaC26H28N4S
Molecular Weight428.61 g/mol
Exact Mass428.20
IUPAC Name2-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-phenothiazin-10-ylpropan-1-amine
SMILESCc1nc2ccccc2n1CCNCC(C)CN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C26H28N4S/c1-19(17-27-15-16-29-20(2)28-21-9-3-4-10-22(21)29)18-30-23-11-5-7-13-25(23)31-26-14-8-6-12-24(26)30/h3-14,19,27H,15-18H2,1-2H3
InChIKeyDCEGUNVMGLBVMD-UHFFFAOYSA-N
XLogP5.87
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N',N'-dimethyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]ethane-1,2-diamine
CID 60697290
2-(2-methylbenzimidazol-1-yl)-N-(thiophen-2-ylmethyl)ethanamine
CID 28712943
5-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]hexan-2-amine
CID 43103364
N-[(5-ethylthiophen-2-yl)methyl]-2-(2-methylbenzimidazol-1-yl)ethanamine
CID 62345537
(2S)-4-(2-methylbenzimidazol-1-yl)butan-2-ol
CID 139248448
1-methoxy-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propan-2-amine
CID 62536970
3-methoxy-N-[2-(2-methylbenzimidazol-1-yl)ethyl]butan-2-amine
CID 115707746
(2S)-2-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide
CID 78968968
2-(2-methylbenzimidazol-1-yl)-N-(1H-pyrrol-3-ylmethyl)ethanamine
CID 66410022
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(2-methylbenzimidazol-1-yl)ethanamine
CID 102831213
2-(2-methylbenzimidazol-1-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine
CID 62749627
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178831

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-phenothiazin-10-ylpropan-1-amine?
The IUPAC name of 2-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-phenothiazin-10-ylpropan-1-amine (CID 3046316) is 2-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-phenothiazin-10-ylpropan-1-amine.
What is the SMILES notation for 2-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-phenothiazin-10-ylpropan-1-amine?
The canonical SMILES for 2-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-phenothiazin-10-ylpropan-1-amine is Cc1nc2ccccc2n1CCNCC(C)CN1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-phenothiazin-10-ylpropan-1-amine?
The InChIKey is DCEGUNVMGLBVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4S/c1-19(17-27-15-16-29-20(2)28-21-9-3-4-10-22(21)29)18-30-23-11-5-7-13-25(23)31-26-14-8-6-12-24(26)30/h3-14,19,27H,15-18H2,1-2H3.
What are the key properties of 2-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-phenothiazin-10-ylpropan-1-amine?
2-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-phenothiazin-10-ylpropan-1-amine has a molecular weight of 428.61 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-phenothiazin-10-ylpropan-1-amine is sourced from PubChem (CID 3046316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).