1-(2,4-dimethylphenyl)-2-(morpholine-4-carbonyl)pyrrole-3-carbonitrile

C18H19N3O2 — CID 809865

IUPAC1-(2,4-dimethylphenyl)-2-(morpholine-4-carbonyl)pyrrole-3-carbonitrile
SMILESCc1ccc(-n2ccc(C#N)c2C(=O)N2CCOCC2)c(C)c1
InChIInChI=1S/C18H19N3O2/c1-13-3-4-16(14(2)11-13)21-6-5-15(12-19)17(21)18(22)20-7-9-23-10-8-20/h3-6,11H,7-10H2,1-2H3
InChIKeyJLQLVUDOYPPEES-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.44
Rot. Bonds2

About 1-(2,4-dimethylphenyl)-2-(morpholine-4-carbonyl)pyrrole-3-carbonitrile

1-(2,4-dimethylphenyl)-2-(morpholine-4-carbonyl)pyrrole-3-carbonitrile (PubChem CID 809865) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-2-(morpholine-4-carbonyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-2-(morpholine-4-carbonyl)pyrrole-3-carbonitrile
PubChem CID809865
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name1-(2,4-dimethylphenyl)-2-(morpholine-4-carbonyl)pyrrole-3-carbonitrile
SMILESCc1ccc(-n2ccc(C#N)c2C(=O)N2CCOCC2)c(C)c1
InChIInChI=1S/C18H19N3O2/c1-13-3-4-16(14(2)11-13)21-6-5-15(12-19)17(21)18(22)20-7-9-23-10-8-20/h3-6,11H,7-10H2,1-2H3
InChIKeyJLQLVUDOYPPEES-UHFFFAOYSA-N
XLogP2.44
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)pyrrole-3-carbonitrile
CID 42748963
2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-(2,4-dimethylphenyl)pyrrole-3-carbonitrile
CID 809870
1-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile
CID 3434352
ethyl 3-cyano-1-(2,4-dimethylphenyl)pyrrole-2-carboxylate
CID 67266978
1-(2,5-dimethylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrole-3-carbonitrile
CID 42748396
1-(4-fluorophenyl)-2-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile
CID 42748339
2-(4-benzhydrylpiperazine-1-carbonyl)-1-(2,3-dimethylphenyl)pyrrole-3-carbonitrile
CID 42748975
ethane;(6-methylnaphthalen-2-yl)-morpholin-4-ylmethanone
CID 143890558
1-(2,4-dimethylphenyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 82117088
1-(2,3-dimethylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrrole-3-carbonitrile
CID 4301946
2-(morpholine-4-carbonyl)benzonitrile
CID 11378923
1-(3-chloro-4-fluorophenyl)-2-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile
CID 42748843

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-2-(morpholine-4-carbonyl)pyrrole-3-carbonitrile?
The IUPAC name of 1-(2,4-dimethylphenyl)-2-(morpholine-4-carbonyl)pyrrole-3-carbonitrile (CID 809865) is 1-(2,4-dimethylphenyl)-2-(morpholine-4-carbonyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-2-(morpholine-4-carbonyl)pyrrole-3-carbonitrile?
The canonical SMILES for 1-(2,4-dimethylphenyl)-2-(morpholine-4-carbonyl)pyrrole-3-carbonitrile is Cc1ccc(-n2ccc(C#N)c2C(=O)N2CCOCC2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-2-(morpholine-4-carbonyl)pyrrole-3-carbonitrile?
The InChIKey is JLQLVUDOYPPEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-13-3-4-16(14(2)11-13)21-6-5-15(12-19)17(21)18(22)20-7-9-23-10-8-20/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 1-(2,4-dimethylphenyl)-2-(morpholine-4-carbonyl)pyrrole-3-carbonitrile?
1-(2,4-dimethylphenyl)-2-(morpholine-4-carbonyl)pyrrole-3-carbonitrile has a molecular weight of 309.37 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-2-(morpholine-4-carbonyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 809865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).