N-[(4-chlorophenyl)methyl]-5,6-dimethyl-1-(4-propoxyphenyl)benzimidazol-2-amine

C25H26ClN3O — CID 143210327

IUPACN-[(4-chlorophenyl)methyl]-5,6-dimethyl-1-(4-propoxyphenyl)benzimidazol-2-amine
SMILESCCCOc1ccc(-n2c(NCc3ccc(Cl)cc3)nc3cc(C)c(C)cc32)cc1
InChIInChI=1S/C25H26ClN3O/c1-4-13-30-22-11-9-21(10-12-22)29-24-15-18(3)17(2)14-23(24)28-25(29)27-16-19-5-7-20(26)8-6-19/h5-12,14-15H,4,13,16H2,1-3H3,(H,27,28)
InChIKeyVWRZJIOEDIVFRY-UHFFFAOYSA-N
MW419.96 g/mol
LogP6.70
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-5,6-dimethyl-1-(4-propoxyphenyl)benzimidazol-2-amine

N-[(4-chlorophenyl)methyl]-5,6-dimethyl-1-(4-propoxyphenyl)benzimidazol-2-amine (PubChem CID 143210327) has the molecular formula C25H26ClN3O and a molecular weight of 419.96 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-5,6-dimethyl-1-(4-propoxyphenyl)benzimidazol-2-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-5,6-dimethyl-1-(4-propoxyphenyl)benzimidazol-2-amine
PubChem CID143210327
Molecular FormulaC25H26ClN3O
Molecular Weight419.96 g/mol
Exact Mass419.18
IUPAC NameN-[(4-chlorophenyl)methyl]-5,6-dimethyl-1-(4-propoxyphenyl)benzimidazol-2-amine
SMILESCCCOc1ccc(-n2c(NCc3ccc(Cl)cc3)nc3cc(C)c(C)cc32)cc1
InChIInChI=1S/C25H26ClN3O/c1-4-13-30-22-11-9-21(10-12-22)29-24-15-18(3)17(2)14-23(24)28-25(29)27-16-19-5-7-20(26)8-6-19/h5-12,14-15H,4,13,16H2,1-3H3,(H,27,28)
InChIKeyVWRZJIOEDIVFRY-UHFFFAOYSA-N
XLogP6.70
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.96
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromophenyl)methyl]-1-(4-butoxyphenyl)-5-chlorobenzimidazol-2-amine
CID 69245441
1-(4-butoxyphenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylbenzimidazole
CID 143210382
N-[(4-tert-butylphenyl)methyl]-6-chloro-1-[4-(2,2,2-trifluoroethoxy)phenyl]benzimidazol-2-amine
CID 69242029
6-chloro-2-[(4-chlorophenyl)methylsulfanyl]-1-(4-propoxyphenyl)benzimidazole
CID 69244842
N-[(4-chlorophenyl)methyl]-2-methyl-6-propoxypyrimidin-4-amine
CID 82454030
2,5,6-trichloro-1-(4-propoxyphenyl)benzimidazole
CID 69243117
2,5-dichloro-4-methyl-N-[(4-propoxyphenyl)methyl]aniline
CID 104726150
3-chloro-N-[(4-propoxyphenyl)methyl]aniline
CID 29296989
2-methyl-1-(4-propoxyphenyl)benzimidazol-5-amine
CID 62506071
N-[(4-chlorophenyl)methyl]-4-heptoxyaniline
CID 54799311
N-[(3-fluoro-4-methylphenyl)methyl]-4-propoxyaniline
CID 63645716
N-[(4-chlorophenyl)methyl]-1-ethylbenzimidazol-2-amine
CID 7013067

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-5,6-dimethyl-1-(4-propoxyphenyl)benzimidazol-2-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-5,6-dimethyl-1-(4-propoxyphenyl)benzimidazol-2-amine (CID 143210327) is N-[(4-chlorophenyl)methyl]-5,6-dimethyl-1-(4-propoxyphenyl)benzimidazol-2-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-5,6-dimethyl-1-(4-propoxyphenyl)benzimidazol-2-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-5,6-dimethyl-1-(4-propoxyphenyl)benzimidazol-2-amine is CCCOc1ccc(-n2c(NCc3ccc(Cl)cc3)nc3cc(C)c(C)cc32)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-5,6-dimethyl-1-(4-propoxyphenyl)benzimidazol-2-amine?
The InChIKey is VWRZJIOEDIVFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O/c1-4-13-30-22-11-9-21(10-12-22)29-24-15-18(3)17(2)14-23(24)28-25(29)27-16-19-5-7-20(26)8-6-19/h5-12,14-15H,4,13,16H2,1-3H3,(H,27,28).
What are the key properties of N-[(4-chlorophenyl)methyl]-5,6-dimethyl-1-(4-propoxyphenyl)benzimidazol-2-amine?
N-[(4-chlorophenyl)methyl]-5,6-dimethyl-1-(4-propoxyphenyl)benzimidazol-2-amine has a molecular weight of 419.96 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-5,6-dimethyl-1-(4-propoxyphenyl)benzimidazol-2-amine is sourced from PubChem (CID 143210327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).