1-[(E)-2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethenyl]-N,N-dimethyl-2-methylidenequinolin-6-amine

C27H29N3 — CID 175047317

IUPAC1-[(E)-2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethenyl]-N,N-dimethyl-2-methylidenequinolin-6-amine
SMILESC=C1C=Cc2cc(N(C)C)ccc2N1/C=C/c1cc(C)n(-c2ccc(C)cc2)c1C
InChIInChI=1S/C27H29N3/c1-19-7-11-25(12-8-19)30-21(3)17-23(22(30)4)15-16-29-20(2)9-10-24-18-26(28(5)6)13-14-27(24)29/h7-18H,2H2,1,3-6H3/b16-15+
InChIKeyJHJPOJFTIQHPHA-FOCLMDBBSA-N
MW395.55 g/mol
LogP6.49
Rot. Bonds4

About 1-[(E)-2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethenyl]-N,N-dimethyl-2-methylidenequinolin-6-amine

1-[(E)-2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethenyl]-N,N-dimethyl-2-methylidenequinolin-6-amine (PubChem CID 175047317) has the molecular formula C27H29N3 and a molecular weight of 395.55 g/mol. Its IUPAC name is 1-[(E)-2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethenyl]-N,N-dimethyl-2-methylidenequinolin-6-amine.

Molecular Properties

Compound Name1-[(E)-2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethenyl]-N,N-dimethyl-2-methylidenequinolin-6-amine
PubChem CID175047317
Molecular FormulaC27H29N3
Molecular Weight395.55 g/mol
Exact Mass395.24
IUPAC Name1-[(E)-2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethenyl]-N,N-dimethyl-2-methylidenequinolin-6-amine
SMILESC=C1C=Cc2cc(N(C)C)ccc2N1/C=C/c1cc(C)n(-c2ccc(C)cc2)c1C
InChIInChI=1S/C27H29N3/c1-19-7-11-25(12-8-19)30-21(3)17-23(22(30)4)15-16-29-20(2)9-10-24-18-26(28(5)6)13-14-27(24)29/h7-18H,2H2,1,3-6H3/b16-15+
InChIKeyJHJPOJFTIQHPHA-FOCLMDBBSA-N
XLogP6.49
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N-dimethyl-2-methylidenequinolin-6-amine;hydrochloride
CID 175042863
2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethyl-2H-quinolin-6-amine
CID 57351566
2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carbaldehyde;methanamine
CID 145362966
N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 1365188
4-[2,5-dimethyl-3-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]-N,N-dimethylaniline
CID 740296
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]phenyl]methanimine
CID 2321774
(4E)-4-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6372846
(E)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-en-1-one
CID 17418148
2-[4-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55461361
2,3,5-trimethyl-1-(4-methylphenyl)pyrrole
CID 139373855
(5Z)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 124583599
(E)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-en-1-one
CID 56511246

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethenyl]-N,N-dimethyl-2-methylidenequinolin-6-amine?
The IUPAC name of 1-[(E)-2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethenyl]-N,N-dimethyl-2-methylidenequinolin-6-amine (CID 175047317) is 1-[(E)-2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethenyl]-N,N-dimethyl-2-methylidenequinolin-6-amine.
What is the SMILES notation for 1-[(E)-2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethenyl]-N,N-dimethyl-2-methylidenequinolin-6-amine?
The canonical SMILES for 1-[(E)-2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethenyl]-N,N-dimethyl-2-methylidenequinolin-6-amine is C=C1C=Cc2cc(N(C)C)ccc2N1/C=C/c1cc(C)n(-c2ccc(C)cc2)c1C.
What is the InChIKey of 1-[(E)-2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethenyl]-N,N-dimethyl-2-methylidenequinolin-6-amine?
The InChIKey is JHJPOJFTIQHPHA-FOCLMDBBSA-N. The full InChI is InChI=1S/C27H29N3/c1-19-7-11-25(12-8-19)30-21(3)17-23(22(30)4)15-16-29-20(2)9-10-24-18-26(28(5)6)13-14-27(24)29/h7-18H,2H2,1,3-6H3/b16-15+.
What are the key properties of 1-[(E)-2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethenyl]-N,N-dimethyl-2-methylidenequinolin-6-amine?
1-[(E)-2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethenyl]-N,N-dimethyl-2-methylidenequinolin-6-amine has a molecular weight of 395.55 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethenyl]-N,N-dimethyl-2-methylidenequinolin-6-amine is sourced from PubChem (CID 175047317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).