2-[[3-(2-cyano-3-methylanilino)-2-methyl-1-adamantyl]amino]-6-methylbenzonitrile

C27H30N4 — CID 10787730

IUPAC2-[[3-(2-cyano-3-methylanilino)-2-methyl-1-adamantyl]amino]-6-methylbenzonitrile
SMILESCc1cccc(NC23CC4CC(C2)CC(Nc2cccc(C)c2C#N)(C4)C3C)c1C#N
InChIInChI=1S/C27H30N4/c1-17-6-4-8-24(22(17)15-28)30-26-11-20-10-21(12-26)14-27(13-20,19(26)3)31-25-9-5-7-18(2)23(25)16-29/h4-9,19-21,30-31H,10-14H2,1-3H3
InChIKeyGQGTUFSQQGICFZ-UHFFFAOYSA-N
MW410.57 g/mol
LogP5.91
Rot. Bonds4

About 2-[[3-(2-cyano-3-methylanilino)-2-methyl-1-adamantyl]amino]-6-methylbenzonitrile

2-[[3-(2-cyano-3-methylanilino)-2-methyl-1-adamantyl]amino]-6-methylbenzonitrile (PubChem CID 10787730) has the molecular formula C27H30N4 and a molecular weight of 410.57 g/mol. Its IUPAC name is 2-[[3-(2-cyano-3-methylanilino)-2-methyl-1-adamantyl]amino]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[[3-(2-cyano-3-methylanilino)-2-methyl-1-adamantyl]amino]-6-methylbenzonitrile
PubChem CID10787730
Molecular FormulaC27H30N4
Molecular Weight410.57 g/mol
Exact Mass410.25
IUPAC Name2-[[3-(2-cyano-3-methylanilino)-2-methyl-1-adamantyl]amino]-6-methylbenzonitrile
SMILESCc1cccc(NC23CC4CC(C2)CC(Nc2cccc(C)c2C#N)(C4)C3C)c1C#N
InChIInChI=1S/C27H30N4/c1-17-6-4-8-24(22(17)15-28)30-26-11-20-10-21(12-26)14-27(13-20,19(26)3)31-25-9-5-7-18(2)23(25)16-29/h4-9,19-21,30-31H,10-14H2,1-3H3
InChIKeyGQGTUFSQQGICFZ-UHFFFAOYSA-N
XLogP5.91
TPSA71.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.57
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[3-(2-cyano-3-methylanilino)-2-methyl-1-adamantyl]amino]-6-methylbenzonitrile with MolForge

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Related Compounds

2-methyl-6-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile
CID 107803202
N-(2-cyano-3-methylphenyl)-5-methyloxolane-3-carboxamide
CID 102676289
2-methyl-6-[[3-(2-methylphenyl)cyclobutyl]amino]benzonitrile
CID 107803329
2-methyl-6-(thian-4-ylamino)benzonitrile
CID 107803426
2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-6-methylbenzonitrile
CID 107804318
2-[[3-(2-chlorophenyl)cyclobutyl]amino]-6-methylbenzonitrile
CID 107803326
2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-6-methylbenzonitrile
CID 107803622
N-(2-methylphenyl)adamantan-1-amine
CID 68755177
2-[(3-methoxycyclohexyl)amino]-6-methylbenzonitrile
CID 114002933
N-(2-cyano-3-methylphenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 107805027
2-methyl-6-[[2-(trifluoromethyl)cyclohexyl]amino]benzonitrile
CID 107803664
2-(2-cyano-3-methylanilino)-2-oxoacetic acid
CID 12715815

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-cyano-3-methylanilino)-2-methyl-1-adamantyl]amino]-6-methylbenzonitrile?
The IUPAC name of 2-[[3-(2-cyano-3-methylanilino)-2-methyl-1-adamantyl]amino]-6-methylbenzonitrile (CID 10787730) is 2-[[3-(2-cyano-3-methylanilino)-2-methyl-1-adamantyl]amino]-6-methylbenzonitrile.
What is the SMILES notation for 2-[[3-(2-cyano-3-methylanilino)-2-methyl-1-adamantyl]amino]-6-methylbenzonitrile?
The canonical SMILES for 2-[[3-(2-cyano-3-methylanilino)-2-methyl-1-adamantyl]amino]-6-methylbenzonitrile is Cc1cccc(NC23CC4CC(C2)CC(Nc2cccc(C)c2C#N)(C4)C3C)c1C#N.
What is the InChIKey of 2-[[3-(2-cyano-3-methylanilino)-2-methyl-1-adamantyl]amino]-6-methylbenzonitrile?
The InChIKey is GQGTUFSQQGICFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4/c1-17-6-4-8-24(22(17)15-28)30-26-11-20-10-21(12-26)14-27(13-20,19(26)3)31-25-9-5-7-18(2)23(25)16-29/h4-9,19-21,30-31H,10-14H2,1-3H3.
What are the key properties of 2-[[3-(2-cyano-3-methylanilino)-2-methyl-1-adamantyl]amino]-6-methylbenzonitrile?
2-[[3-(2-cyano-3-methylanilino)-2-methyl-1-adamantyl]amino]-6-methylbenzonitrile has a molecular weight of 410.57 g/mol, XLogP of 5.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-cyano-3-methylanilino)-2-methyl-1-adamantyl]amino]-6-methylbenzonitrile is sourced from PubChem (CID 10787730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).