3-[8-(3-aminophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-4-methylbenzonitrile

C25H20N6 — CID 146242878

IUPAC3-[8-(3-aminophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-4-methylbenzonitrile
SMILES[H]/N=c1\n(C)c2cnc3ccc(-c4cccc(N)c4)cc3c2n1-c1cc(C#N)ccc1C
InChIInChI=1S/C25H20N6/c1-15-6-7-16(13-26)10-22(15)31-24-20-12-18(17-4-3-5-19(27)11-17)8-9-21(20)29-14-23(24)30(2)25(31)28/h3-12,14,28H,27H2,1-2H3/b28-25+
InChIKeyPRCUCNJLWGOSHZ-AZPGRJICSA-N
MW404.48 g/mol
LogP4.43
Rot. Bonds2

About 3-[8-(3-aminophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-4-methylbenzonitrile

3-[8-(3-aminophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-4-methylbenzonitrile (PubChem CID 146242878) has the molecular formula C25H20N6 and a molecular weight of 404.48 g/mol. Its IUPAC name is 3-[8-(3-aminophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[8-(3-aminophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-4-methylbenzonitrile
PubChem CID146242878
Molecular FormulaC25H20N6
Molecular Weight404.48 g/mol
Exact Mass404.17
IUPAC Name3-[8-(3-aminophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-4-methylbenzonitrile
SMILES[H]/N=c1\n(C)c2cnc3ccc(-c4cccc(N)c4)cc3c2n1-c1cc(C#N)ccc1C
InChIInChI=1S/C25H20N6/c1-15-6-7-16(13-26)10-22(15)31-24-20-12-18(17-4-3-5-19(27)11-17)8-9-21(20)29-14-23(24)30(2)25(31)28/h3-12,14,28H,27H2,1-2H3/b28-25+
InChIKeyPRCUCNJLWGOSHZ-AZPGRJICSA-N
XLogP4.43
TPSA96.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-[3-methyl-2-oxo-8-(1H-pyrrol-2-yl)imidazo[4,5-c]quinolin-1-yl]benzonitrile
CID 134438022
3-[8-(4-chloro-3-methoxyphenyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-4-methylbenzonitrile
CID 134438375
5-[8-(4-chlorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-4-methyl-2-(3-oxopiperazin-1-yl)benzonitrile
CID 146248982
N-[4-[8-(4-chlorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-5-methyl-2-[(methylideneamino)methyl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 156533020
4-[3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]benzonitrile
CID 127048030
8-(4-chlorophenyl)-1-[4-(2,6-dimethylmorpholin-4-yl)-2-methyl-5-[(methylideneamino)methyl]phenyl]-3-methylimidazo[4,5-c]quinolin-2-imine
CID 156532654
3-(2-aminobenzimidazol-1-yl)-4-methylbenzonitrile
CID 62104310
4-[3-methyl-1-[4-(1-methylsulfonylcyclopropyl)phenyl]-2-oxoimidazo[4,5-c]quinolin-8-yl]benzonitrile
CID 71565711
3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]-4-methylbenzonitrile
CID 115553377
methyl (NE)-N-[1-[5-cyano-2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-8-(3-fluorophenyl)-3-methylimidazo[4,5-c]quinolin-2-ylidene]carbamate
CID 156532664
3-[8-(4-chlorophenyl)-3-(2-hydroxyethyl)-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile
CID 134438093
1-(2-ethylphenyl)-3-methyl-8-pyridin-3-ylimidazo[4,5-c]quinolin-2-one
CID 11978091

Frequently Asked Questions

What is the IUPAC name of 3-[8-(3-aminophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-4-methylbenzonitrile?
The IUPAC name of 3-[8-(3-aminophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-4-methylbenzonitrile (CID 146242878) is 3-[8-(3-aminophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-4-methylbenzonitrile.
What is the SMILES notation for 3-[8-(3-aminophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-4-methylbenzonitrile?
The canonical SMILES for 3-[8-(3-aminophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-4-methylbenzonitrile is [H]/N=c1\n(C)c2cnc3ccc(-c4cccc(N)c4)cc3c2n1-c1cc(C#N)ccc1C.
What is the InChIKey of 3-[8-(3-aminophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-4-methylbenzonitrile?
The InChIKey is PRCUCNJLWGOSHZ-AZPGRJICSA-N. The full InChI is InChI=1S/C25H20N6/c1-15-6-7-16(13-26)10-22(15)31-24-20-12-18(17-4-3-5-19(27)11-17)8-9-21(20)29-14-23(24)30(2)25(31)28/h3-12,14,28H,27H2,1-2H3/b28-25+.
What are the key properties of 3-[8-(3-aminophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-4-methylbenzonitrile?
3-[8-(3-aminophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-4-methylbenzonitrile has a molecular weight of 404.48 g/mol, XLogP of 4.43, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(3-aminophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-4-methylbenzonitrile is sourced from PubChem (CID 146242878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).