N-[(1-benzylbenzimidazol-2-yl)methyl]-3-methylaniline

C22H21N3 — CID 5187731

IUPACN-[(1-benzylbenzimidazol-2-yl)methyl]-3-methylaniline
SMILESCc1cccc(NCc2nc3ccccc3n2Cc2ccccc2)c1
InChIInChI=1S/C22H21N3/c1-17-8-7-11-19(14-17)23-15-22-24-20-12-5-6-13-21(20)25(22)16-18-9-3-2-4-10-18/h2-14,23H,15-16H2,1H3
InChIKeySACPAGUQBPULLK-UHFFFAOYSA-N
MW327.43 g/mol
LogP5.01
Rot. Bonds5

About N-[(1-benzylbenzimidazol-2-yl)methyl]-3-methylaniline

N-[(1-benzylbenzimidazol-2-yl)methyl]-3-methylaniline (PubChem CID 5187731) has the molecular formula C22H21N3 and a molecular weight of 327.43 g/mol. Its IUPAC name is N-[(1-benzylbenzimidazol-2-yl)methyl]-3-methylaniline.

Molecular Properties

Compound NameN-[(1-benzylbenzimidazol-2-yl)methyl]-3-methylaniline
PubChem CID5187731
Molecular FormulaC22H21N3
Molecular Weight327.43 g/mol
Exact Mass327.17
IUPAC NameN-[(1-benzylbenzimidazol-2-yl)methyl]-3-methylaniline
SMILESCc1cccc(NCc2nc3ccccc3n2Cc2ccccc2)c1
InChIInChI=1S/C22H21N3/c1-17-8-7-11-19(14-17)23-15-22-24-20-12-5-6-13-21(20)25(22)16-18-9-3-2-4-10-18/h2-14,23H,15-16H2,1H3
InChIKeySACPAGUQBPULLK-UHFFFAOYSA-N
XLogP5.01
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.43
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylbenzimidazol-2-yl)methyl]-3-methylaniline?
The IUPAC name of N-[(1-benzylbenzimidazol-2-yl)methyl]-3-methylaniline (CID 5187731) is N-[(1-benzylbenzimidazol-2-yl)methyl]-3-methylaniline.
What is the SMILES notation for N-[(1-benzylbenzimidazol-2-yl)methyl]-3-methylaniline?
The canonical SMILES for N-[(1-benzylbenzimidazol-2-yl)methyl]-3-methylaniline is Cc1cccc(NCc2nc3ccccc3n2Cc2ccccc2)c1.
What is the InChIKey of N-[(1-benzylbenzimidazol-2-yl)methyl]-3-methylaniline?
The InChIKey is SACPAGUQBPULLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3/c1-17-8-7-11-19(14-17)23-15-22-24-20-12-5-6-13-21(20)25(22)16-18-9-3-2-4-10-18/h2-14,23H,15-16H2,1H3.
What are the key properties of N-[(1-benzylbenzimidazol-2-yl)methyl]-3-methylaniline?
N-[(1-benzylbenzimidazol-2-yl)methyl]-3-methylaniline has a molecular weight of 327.43 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylbenzimidazol-2-yl)methyl]-3-methylaniline is sourced from PubChem (CID 5187731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).