N-(1H-benzimidazol-2-ylmethyl)-N-[(3,4-dichlorophenyl)methyl]-4-methylaniline

C22H19Cl2N3 — CID 71494731

IUPACN-(1H-benzimidazol-2-ylmethyl)-N-[(3,4-dichlorophenyl)methyl]-4-methylaniline
SMILESCc1ccc(N(Cc2ccc(Cl)c(Cl)c2)Cc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C22H19Cl2N3/c1-15-6-9-17(10-7-15)27(13-16-8-11-18(23)19(24)12-16)14-22-25-20-4-2-3-5-21(20)26-22/h2-12H,13-14H2,1H3,(H,25,26)
InChIKeyCQMSIEMYKBRRDX-UHFFFAOYSA-N
MW396.32 g/mol
LogP6.38
Rot. Bonds5

About N-(1H-benzimidazol-2-ylmethyl)-N-[(3,4-dichlorophenyl)methyl]-4-methylaniline

N-(1H-benzimidazol-2-ylmethyl)-N-[(3,4-dichlorophenyl)methyl]-4-methylaniline (PubChem CID 71494731) has the molecular formula C22H19Cl2N3 and a molecular weight of 396.32 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-N-[(3,4-dichlorophenyl)methyl]-4-methylaniline.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-N-[(3,4-dichlorophenyl)methyl]-4-methylaniline
PubChem CID71494731
Molecular FormulaC22H19Cl2N3
Molecular Weight396.32 g/mol
Exact Mass395.10
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-N-[(3,4-dichlorophenyl)methyl]-4-methylaniline
SMILESCc1ccc(N(Cc2ccc(Cl)c(Cl)c2)Cc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C22H19Cl2N3/c1-15-6-9-17(10-7-15)27(13-16-8-11-18(23)19(24)12-16)14-22-25-20-4-2-3-5-21(20)26-22/h2-12H,13-14H2,1H3,(H,25,26)
InChIKeyCQMSIEMYKBRRDX-UHFFFAOYSA-N
XLogP6.38
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.32
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[(3,4-dichlorophenyl)methyl]-4-methylaniline?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[(3,4-dichlorophenyl)methyl]-4-methylaniline (CID 71494731) is N-(1H-benzimidazol-2-ylmethyl)-N-[(3,4-dichlorophenyl)methyl]-4-methylaniline.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-N-[(3,4-dichlorophenyl)methyl]-4-methylaniline?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-N-[(3,4-dichlorophenyl)methyl]-4-methylaniline is Cc1ccc(N(Cc2ccc(Cl)c(Cl)c2)Cc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-N-[(3,4-dichlorophenyl)methyl]-4-methylaniline?
The InChIKey is CQMSIEMYKBRRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3/c1-15-6-9-17(10-7-15)27(13-16-8-11-18(23)19(24)12-16)14-22-25-20-4-2-3-5-21(20)26-22/h2-12H,13-14H2,1H3,(H,25,26).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-N-[(3,4-dichlorophenyl)methyl]-4-methylaniline?
N-(1H-benzimidazol-2-ylmethyl)-N-[(3,4-dichlorophenyl)methyl]-4-methylaniline has a molecular weight of 396.32 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-N-[(3,4-dichlorophenyl)methyl]-4-methylaniline is sourced from PubChem (CID 71494731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).