N,N-diethyl-4-(3-methylbenzo[e]benzimidazol-2-yl)aniline

C22H23N3 — CID 14011838

IUPACN,N-diethyl-4-(3-methylbenzo[e]benzimidazol-2-yl)aniline
SMILESCCN(CC)c1ccc(-c2nc3c4ccccc4ccc3n2C)cc1
InChIInChI=1S/C22H23N3/c1-4-25(5-2)18-13-10-17(11-14-18)22-23-21-19-9-7-6-8-16(19)12-15-20(21)24(22)3/h6-15H,4-5H2,1-3H3
InChIKeyHARXLAPVDWOWQS-UHFFFAOYSA-N
MW329.45 g/mol
LogP5.24
Rot. Bonds4

About N,N-diethyl-4-(3-methylbenzo[e]benzimidazol-2-yl)aniline

N,N-diethyl-4-(3-methylbenzo[e]benzimidazol-2-yl)aniline (PubChem CID 14011838) has the molecular formula C22H23N3 and a molecular weight of 329.45 g/mol. Its IUPAC name is N,N-diethyl-4-(3-methylbenzo[e]benzimidazol-2-yl)aniline.

Molecular Properties

Compound NameN,N-diethyl-4-(3-methylbenzo[e]benzimidazol-2-yl)aniline
PubChem CID14011838
Molecular FormulaC22H23N3
Molecular Weight329.45 g/mol
Exact Mass329.19
IUPAC NameN,N-diethyl-4-(3-methylbenzo[e]benzimidazol-2-yl)aniline
SMILESCCN(CC)c1ccc(-c2nc3c4ccccc4ccc3n2C)cc1
InChIInChI=1S/C22H23N3/c1-4-25(5-2)18-13-10-17(11-14-18)22-23-21-19-9-7-6-8-16(19)12-15-20(21)24(22)3/h6-15H,4-5H2,1-3H3
InChIKeyHARXLAPVDWOWQS-UHFFFAOYSA-N
XLogP5.24
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.45
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

4-(3-methylbenzo[e]benzimidazol-2-yl)phenol
CID 135727095
N,N-diethyl-4-(5-methoxy-1-methylbenzimidazol-2-yl)aniline
CID 146024291
3-methyl-2-pyridin-2-ylbenzo[e]benzimidazole;hydrochloride
CID 14011825
4-naphthalen-1-yl-N-phenyl-N-[4-(3-phenylbenzo[e]benzimidazol-2-yl)phenyl]aniline
CID 163469536
4-benzo[f]quinolin-3-yl-N,N-diethylaniline
CID 5063761
N'-[2-(diethylamino)ethyl]-N,N-diethyl-N'-[4-(1-methylimidazo[4,5-b]pyridin-2-yl)phenyl]ethane-1,2-diamine
CID 21260450
4-(7-methylbenzo[g]carbazol-9-yl)-N,N-diphenylaniline
CID 126631165
N,N-diethylpyren-2-amine
CID 122393290
4-[4-(diethylamino)phenyl]-N-naphthalen-1-yl-1,3-thiazol-2-amine
CID 134126798
N-[4-(7-methylbenzo[g]carbazol-9-yl)phenyl]-N-phenylnaphthalen-2-amine
CID 126631425
4-[3-[4-(diethylamino)phenyl]-2-benzofuran-1-yl]-N,N-diethylaniline
CID 71339197
4-methyl-N,N-diphenylaniline;1-methyl-2-(4-methylphenyl)benzimidazole;9-(4-methylphenyl)carbazole;N-(4-methylphenyl)-N-naphthalen-2-ylnaphthalen-2-amine;N-(4-methylphenyl)-N-phenylnaphthalen-1-amine;N-(4-methylphenyl)-N-phenylnaphthalen-2-amine
CID 160621708

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(3-methylbenzo[e]benzimidazol-2-yl)aniline?
The IUPAC name of N,N-diethyl-4-(3-methylbenzo[e]benzimidazol-2-yl)aniline (CID 14011838) is N,N-diethyl-4-(3-methylbenzo[e]benzimidazol-2-yl)aniline.
What is the SMILES notation for N,N-diethyl-4-(3-methylbenzo[e]benzimidazol-2-yl)aniline?
The canonical SMILES for N,N-diethyl-4-(3-methylbenzo[e]benzimidazol-2-yl)aniline is CCN(CC)c1ccc(-c2nc3c4ccccc4ccc3n2C)cc1.
What is the InChIKey of N,N-diethyl-4-(3-methylbenzo[e]benzimidazol-2-yl)aniline?
The InChIKey is HARXLAPVDWOWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3/c1-4-25(5-2)18-13-10-17(11-14-18)22-23-21-19-9-7-6-8-16(19)12-15-20(21)24(22)3/h6-15H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-4-(3-methylbenzo[e]benzimidazol-2-yl)aniline?
N,N-diethyl-4-(3-methylbenzo[e]benzimidazol-2-yl)aniline has a molecular weight of 329.45 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(3-methylbenzo[e]benzimidazol-2-yl)aniline is sourced from PubChem (CID 14011838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).