2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N,4-N-diethyl-3,7-dimethylbenzimidazole-2,4-diamine

C21H27ClN4O — CID 127030925

IUPAC2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N,4-N-diethyl-3,7-dimethylbenzimidazole-2,4-diamine
SMILESCCN(CC)c1ccc(C)c2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12
InChIInChI=1S/C21H27ClN4O/c1-7-26(8-2)16-10-9-13(3)19-20(16)25(5)21(24-19)23-18-14(4)11-15(22)12-17(18)27-6/h9-12H,7-8H2,1-6H3,(H,23,24)
InChIKeyJOPFGNRSVLBMLM-UHFFFAOYSA-N
MW386.93 g/mol
LogP5.44
Rot. Bonds6

About 2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N,4-N-diethyl-3,7-dimethylbenzimidazole-2,4-diamine

2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N,4-N-diethyl-3,7-dimethylbenzimidazole-2,4-diamine (PubChem CID 127030925) has the molecular formula C21H27ClN4O and a molecular weight of 386.93 g/mol. Its IUPAC name is 2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N,4-N-diethyl-3,7-dimethylbenzimidazole-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N,4-N-diethyl-3,7-dimethylbenzimidazole-2,4-diamine
PubChem CID127030925
Molecular FormulaC21H27ClN4O
Molecular Weight386.93 g/mol
Exact Mass386.19
IUPAC Name2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N,4-N-diethyl-3,7-dimethylbenzimidazole-2,4-diamine
SMILESCCN(CC)c1ccc(C)c2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12
InChIInChI=1S/C21H27ClN4O/c1-7-26(8-2)16-10-9-13(3)19-20(16)25(5)21(24-19)23-18-14(4)11-15(22)12-17(18)27-6/h9-12H,7-8H2,1-6H3,(H,23,24)
InChIKeyJOPFGNRSVLBMLM-UHFFFAOYSA-N
XLogP5.44
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.93
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N,4-N-diethyl-3,7-dimethylbenzimidazole-2,4-diamine?
The IUPAC name of 2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N,4-N-diethyl-3,7-dimethylbenzimidazole-2,4-diamine (CID 127030925) is 2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N,4-N-diethyl-3,7-dimethylbenzimidazole-2,4-diamine.
What is the SMILES notation for 2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N,4-N-diethyl-3,7-dimethylbenzimidazole-2,4-diamine?
The canonical SMILES for 2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N,4-N-diethyl-3,7-dimethylbenzimidazole-2,4-diamine is CCN(CC)c1ccc(C)c2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12.
What is the InChIKey of 2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N,4-N-diethyl-3,7-dimethylbenzimidazole-2,4-diamine?
The InChIKey is JOPFGNRSVLBMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O/c1-7-26(8-2)16-10-9-13(3)19-20(16)25(5)21(24-19)23-18-14(4)11-15(22)12-17(18)27-6/h9-12H,7-8H2,1-6H3,(H,23,24).
What are the key properties of 2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N,4-N-diethyl-3,7-dimethylbenzimidazole-2,4-diamine?
2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N,4-N-diethyl-3,7-dimethylbenzimidazole-2,4-diamine has a molecular weight of 386.93 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N,4-N-diethyl-3,7-dimethylbenzimidazole-2,4-diamine is sourced from PubChem (CID 127030925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).