N'-[3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-chlorophenoxy]propyl]-N-methylethane-1,2-diamine

C23H31ClN4O — CID 163966385

IUPACN'-[3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-chlorophenoxy]propyl]-N-methylethane-1,2-diamine
SMILESCNCCNCCCOc1ccc(-c2nc3ccc(C(C)(C)C)cc3[nH]2)cc1Cl
InChIInChI=1S/C23H31ClN4O/c1-23(2,3)17-7-8-19-20(15-17)28-22(27-19)16-6-9-21(18(24)14-16)29-13-5-10-26-12-11-25-4/h6-9,14-15,25-26H,5,10-13H2,1-4H3,(H,27,28)
InChIKeySMDUTCAUFFJXNI-UHFFFAOYSA-N
MW414.98 g/mol
LogP4.76
Rot. Bonds9

About N'-[3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-chlorophenoxy]propyl]-N-methylethane-1,2-diamine

N'-[3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-chlorophenoxy]propyl]-N-methylethane-1,2-diamine (PubChem CID 163966385) has the molecular formula C23H31ClN4O and a molecular weight of 414.98 g/mol. Its IUPAC name is N'-[3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-chlorophenoxy]propyl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-chlorophenoxy]propyl]-N-methylethane-1,2-diamine
PubChem CID163966385
Molecular FormulaC23H31ClN4O
Molecular Weight414.98 g/mol
Exact Mass414.22
IUPAC NameN'-[3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-chlorophenoxy]propyl]-N-methylethane-1,2-diamine
SMILESCNCCNCCCOc1ccc(-c2nc3ccc(C(C)(C)C)cc3[nH]2)cc1Cl
InChIInChI=1S/C23H31ClN4O/c1-23(2,3)17-7-8-19-20(15-17)28-22(27-19)16-6-9-21(18(24)14-16)29-13-5-10-26-12-11-25-4/h6-9,14-15,25-26H,5,10-13H2,1-4H3,(H,27,28)
InChIKeySMDUTCAUFFJXNI-UHFFFAOYSA-N
XLogP4.76
TPSA61.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-4-pentoxyphenyl)-1H-benzimidazole
CID 168553650
2-(3-chloro-4-phenylmethoxyphenyl)-6-methoxy-1H-benzimidazole
CID 110534777
2-(4-tert-butylphenyl)-6-chloro-1H-benzimidazole
CID 60646324
6-tert-butyl-2-[4-(3-chloro-5-ethenyl-2-pyridinyl)phenyl]-1H-benzimidazole
CID 25061706
2-[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole
CID 11269144
ethyl 2-[2-chloro-4-(6-chloro-1H-benzimidazol-2-yl)phenoxy]acetate
CID 103596999
2-[3-chloro-4-(3-chloro-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 68839327
2-(3-chloro-4-iodophenyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 103222495
[4-(1H-benzimidazol-2-yl)-2-chlorophenyl] 2,2-dimethylpropanoate
CID 10268363
6-tert-butyl-2-[4-fluoro-3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-benzimidazole
CID 139892277
6-tert-butyl-2-[4-[3-(4-methylpiperazin-1-yl)butoxy]phenyl]-1H-benzimidazole
CID 11304713
6-chloro-2-[4-[2-[4-(6-chloro-1H-benzimidazol-2-yl)phenoxy]ethoxy]phenyl]-1H-benzimidazole
CID 25255675

Frequently Asked Questions

What is the IUPAC name of N'-[3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-chlorophenoxy]propyl]-N-methylethane-1,2-diamine?
The IUPAC name of N'-[3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-chlorophenoxy]propyl]-N-methylethane-1,2-diamine (CID 163966385) is N'-[3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-chlorophenoxy]propyl]-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-[3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-chlorophenoxy]propyl]-N-methylethane-1,2-diamine?
The canonical SMILES for N'-[3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-chlorophenoxy]propyl]-N-methylethane-1,2-diamine is CNCCNCCCOc1ccc(-c2nc3ccc(C(C)(C)C)cc3[nH]2)cc1Cl.
What is the InChIKey of N'-[3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-chlorophenoxy]propyl]-N-methylethane-1,2-diamine?
The InChIKey is SMDUTCAUFFJXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O/c1-23(2,3)17-7-8-19-20(15-17)28-22(27-19)16-6-9-21(18(24)14-16)29-13-5-10-26-12-11-25-4/h6-9,14-15,25-26H,5,10-13H2,1-4H3,(H,27,28).
What are the key properties of N'-[3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-chlorophenoxy]propyl]-N-methylethane-1,2-diamine?
N'-[3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-chlorophenoxy]propyl]-N-methylethane-1,2-diamine has a molecular weight of 414.98 g/mol, XLogP of 4.76, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-chlorophenoxy]propyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 163966385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).