1-[4-[(4-amino-1-methylpyrrol-2-yl)methylideneamino]-3-(methylamino)phenyl]ethanone;ethane

C17H24N4O — CID 143537050

IUPAC1-[4-[(4-amino-1-methylpyrrol-2-yl)methylideneamino]-3-(methylamino)phenyl]ethanone;ethane
SMILESCC.CNc1cc(C(C)=O)ccc1/N=C/c1cc(N)cn1C
InChIInChI=1S/C15H18N4O.C2H6/c1-10(20)11-4-5-14(15(6-11)17-2)18-8-13-7-12(16)9-19(13)3;1-2/h4-9,17H,16H2,1-3H3;1-2H3/b18-8+;
InChIKeySINSAVDNUDMWIH-JUIXXEQESA-N
MW300.41 g/mol
LogP3.63
Rot. Bonds4

About 1-[4-[(4-amino-1-methylpyrrol-2-yl)methylideneamino]-3-(methylamino)phenyl]ethanone;ethane

1-[4-[(4-amino-1-methylpyrrol-2-yl)methylideneamino]-3-(methylamino)phenyl]ethanone;ethane (PubChem CID 143537050) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 1-[4-[(4-amino-1-methylpyrrol-2-yl)methylideneamino]-3-(methylamino)phenyl]ethanone;ethane.

Molecular Properties

Compound Name1-[4-[(4-amino-1-methylpyrrol-2-yl)methylideneamino]-3-(methylamino)phenyl]ethanone;ethane
PubChem CID143537050
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name1-[4-[(4-amino-1-methylpyrrol-2-yl)methylideneamino]-3-(methylamino)phenyl]ethanone;ethane
SMILESCC.CNc1cc(C(C)=O)ccc1/N=C/c1cc(N)cn1C
InChIInChI=1S/C15H18N4O.C2H6/c1-10(20)11-4-5-14(15(6-11)17-2)18-8-13-7-12(16)9-19(13)3;1-2/h4-9,17H,16H2,1-3H3;1-2H3/b18-8+;
InChIKeySINSAVDNUDMWIH-JUIXXEQESA-N
XLogP3.63
TPSA72.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-amino-1-methylpyrrol-2-yl)methylideneamino]-3-(methylamino)phenyl]ethanone;ethane?
The IUPAC name of 1-[4-[(4-amino-1-methylpyrrol-2-yl)methylideneamino]-3-(methylamino)phenyl]ethanone;ethane (CID 143537050) is 1-[4-[(4-amino-1-methylpyrrol-2-yl)methylideneamino]-3-(methylamino)phenyl]ethanone;ethane.
What is the SMILES notation for 1-[4-[(4-amino-1-methylpyrrol-2-yl)methylideneamino]-3-(methylamino)phenyl]ethanone;ethane?
The canonical SMILES for 1-[4-[(4-amino-1-methylpyrrol-2-yl)methylideneamino]-3-(methylamino)phenyl]ethanone;ethane is CC.CNc1cc(C(C)=O)ccc1/N=C/c1cc(N)cn1C.
What is the InChIKey of 1-[4-[(4-amino-1-methylpyrrol-2-yl)methylideneamino]-3-(methylamino)phenyl]ethanone;ethane?
The InChIKey is SINSAVDNUDMWIH-JUIXXEQESA-N. The full InChI is InChI=1S/C15H18N4O.C2H6/c1-10(20)11-4-5-14(15(6-11)17-2)18-8-13-7-12(16)9-19(13)3;1-2/h4-9,17H,16H2,1-3H3;1-2H3/b18-8+;.
What are the key properties of 1-[4-[(4-amino-1-methylpyrrol-2-yl)methylideneamino]-3-(methylamino)phenyl]ethanone;ethane?
1-[4-[(4-amino-1-methylpyrrol-2-yl)methylideneamino]-3-(methylamino)phenyl]ethanone;ethane has a molecular weight of 300.41 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-amino-1-methylpyrrol-2-yl)methylideneamino]-3-(methylamino)phenyl]ethanone;ethane is sourced from PubChem (CID 143537050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).