4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]benzene-1,2-dicarbonitrile

C17H18N4 — CID 107788614

IUPAC4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]benzene-1,2-dicarbonitrile
SMILESCCn1c(C)cc(CNc2ccc(C#N)c(C#N)c2)c1C
InChIInChI=1S/C17H18N4/c1-4-21-12(2)7-16(13(21)3)11-20-17-6-5-14(9-18)15(8-17)10-19/h5-8,20H,4,11H2,1-3H3
InChIKeyQEWUDUCHRBVHSJ-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.48
Rot. Bonds4

About 4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]benzene-1,2-dicarbonitrile

4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]benzene-1,2-dicarbonitrile (PubChem CID 107788614) has the molecular formula C17H18N4 and a molecular weight of 278.36 g/mol. Its IUPAC name is 4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]benzene-1,2-dicarbonitrile
PubChem CID107788614
Molecular FormulaC17H18N4
Molecular Weight278.36 g/mol
Exact Mass278.15
IUPAC Name4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]benzene-1,2-dicarbonitrile
SMILESCCn1c(C)cc(CNc2ccc(C#N)c(C#N)c2)c1C
InChIInChI=1S/C17H18N4/c1-4-21-12(2)7-16(13(21)3)11-20-17-6-5-14(9-18)15(8-17)10-19/h5-8,20H,4,11H2,1-3H3
InChIKeyQEWUDUCHRBVHSJ-UHFFFAOYSA-N
XLogP3.48
TPSA64.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile
CID 79604848
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-propan-2-ylaniline
CID 79605539
3-bromo-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-fluoroaniline
CID 104776031
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-(trifluoromethyl)aniline
CID 79611429
4-[(dimethylamino)methyl]-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline
CID 79612301
4-chloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3-methoxyaniline
CID 107621337
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3-propan-2-ylaniline
CID 79605545
4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzene-1,2-dicarbonitrile
CID 107788411
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2,5-dimethylaniline
CID 79604328
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]benzene-1,2-dicarbonitrile
CID 107789410
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-fluoroaniline
CID 79604988
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-methoxy-5-methylaniline
CID 79604739

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]benzene-1,2-dicarbonitrile (CID 107788614) is 4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]benzene-1,2-dicarbonitrile is CCn1c(C)cc(CNc2ccc(C#N)c(C#N)c2)c1C.
What is the InChIKey of 4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]benzene-1,2-dicarbonitrile?
The InChIKey is QEWUDUCHRBVHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4/c1-4-21-12(2)7-16(13(21)3)11-20-17-6-5-14(9-18)15(8-17)10-19/h5-8,20H,4,11H2,1-3H3.
What are the key properties of 4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]benzene-1,2-dicarbonitrile?
4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]benzene-1,2-dicarbonitrile has a molecular weight of 278.36 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 107788614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).