2-N-(4-chloro-2-methoxy-6-methylphenyl)-3-methyl-4-N,4-N-dipropylbenzimidazole-2,4-diamine

C22H29ClN4O — CID 58896474

IUPAC2-N-(4-chloro-2-methoxy-6-methylphenyl)-3-methyl-4-N,4-N-dipropylbenzimidazole-2,4-diamine
SMILESCCCN(CCC)c1cccc2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12
InChIInChI=1S/C22H29ClN4O/c1-6-11-27(12-7-2)18-10-8-9-17-21(18)26(4)22(24-17)25-20-15(3)13-16(23)14-19(20)28-5/h8-10,13-14H,6-7,11-12H2,1-5H3,(H,24,25)
InChIKeyWMCIPGLJMYHCRT-UHFFFAOYSA-N
MW400.95 g/mol
LogP5.91
Rot. Bonds8

About 2-N-(4-chloro-2-methoxy-6-methylphenyl)-3-methyl-4-N,4-N-dipropylbenzimidazole-2,4-diamine

2-N-(4-chloro-2-methoxy-6-methylphenyl)-3-methyl-4-N,4-N-dipropylbenzimidazole-2,4-diamine (PubChem CID 58896474) has the molecular formula C22H29ClN4O and a molecular weight of 400.95 g/mol. Its IUPAC name is 2-N-(4-chloro-2-methoxy-6-methylphenyl)-3-methyl-4-N,4-N-dipropylbenzimidazole-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-chloro-2-methoxy-6-methylphenyl)-3-methyl-4-N,4-N-dipropylbenzimidazole-2,4-diamine
PubChem CID58896474
Molecular FormulaC22H29ClN4O
Molecular Weight400.95 g/mol
Exact Mass400.20
IUPAC Name2-N-(4-chloro-2-methoxy-6-methylphenyl)-3-methyl-4-N,4-N-dipropylbenzimidazole-2,4-diamine
SMILESCCCN(CCC)c1cccc2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12
InChIInChI=1S/C22H29ClN4O/c1-6-11-27(12-7-2)18-10-8-9-17-21(18)26(4)22(24-17)25-20-15(3)13-16(23)14-19(20)28-5/h8-10,13-14H,6-7,11-12H2,1-5H3,(H,24,25)
InChIKeyWMCIPGLJMYHCRT-UHFFFAOYSA-N
XLogP5.91
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.95
LogP ≤ 55.91
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)-3-methyl-4-N,4-N-dipropylbenzimidazole-2,4-diamine?
The IUPAC name of 2-N-(4-chloro-2-methoxy-6-methylphenyl)-3-methyl-4-N,4-N-dipropylbenzimidazole-2,4-diamine (CID 58896474) is 2-N-(4-chloro-2-methoxy-6-methylphenyl)-3-methyl-4-N,4-N-dipropylbenzimidazole-2,4-diamine.
What is the SMILES notation for 2-N-(4-chloro-2-methoxy-6-methylphenyl)-3-methyl-4-N,4-N-dipropylbenzimidazole-2,4-diamine?
The canonical SMILES for 2-N-(4-chloro-2-methoxy-6-methylphenyl)-3-methyl-4-N,4-N-dipropylbenzimidazole-2,4-diamine is CCCN(CCC)c1cccc2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12.
What is the InChIKey of 2-N-(4-chloro-2-methoxy-6-methylphenyl)-3-methyl-4-N,4-N-dipropylbenzimidazole-2,4-diamine?
The InChIKey is WMCIPGLJMYHCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O/c1-6-11-27(12-7-2)18-10-8-9-17-21(18)26(4)22(24-17)25-20-15(3)13-16(23)14-19(20)28-5/h8-10,13-14H,6-7,11-12H2,1-5H3,(H,24,25).
What are the key properties of 2-N-(4-chloro-2-methoxy-6-methylphenyl)-3-methyl-4-N,4-N-dipropylbenzimidazole-2,4-diamine?
2-N-(4-chloro-2-methoxy-6-methylphenyl)-3-methyl-4-N,4-N-dipropylbenzimidazole-2,4-diamine has a molecular weight of 400.95 g/mol, XLogP of 5.91, 8 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)-3-methyl-4-N,4-N-dipropylbenzimidazole-2,4-diamine is sourced from PubChem (CID 58896474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).