6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-1,2-dihydropyridin-2-amine

C22H28N4 — CID 145086945

IUPAC6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-1,2-dihydropyridin-2-amine
SMILESC=C/C(=C\N(C)C)c1cccc(C2=CC=C(C(=C/C)/C=N/C)C(N)N2)c1
InChIInChI=1S/C22H28N4/c1-6-16(14-24-3)20-11-12-21(25-22(20)23)19-10-8-9-18(13-19)17(7-2)15-26(4)5/h6-15,22,25H,2,23H2,1,3-5H3/b16-6+,17-15+,24-14+
InChIKeyRUQSVPJQVCDZOB-WHRHUIEASA-N
MW348.49 g/mol
LogP3.58
Rot. Bonds6

About 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-1,2-dihydropyridin-2-amine

6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-1,2-dihydropyridin-2-amine (PubChem CID 145086945) has the molecular formula C22H28N4 and a molecular weight of 348.49 g/mol. Its IUPAC name is 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-1,2-dihydropyridin-2-amine.

Molecular Properties

Compound Name6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-1,2-dihydropyridin-2-amine
PubChem CID145086945
Molecular FormulaC22H28N4
Molecular Weight348.49 g/mol
Exact Mass348.23
IUPAC Name6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-1,2-dihydropyridin-2-amine
SMILESC=C/C(=C\N(C)C)c1cccc(C2=CC=C(C(=C/C)/C=N/C)C(N)N2)c1
InChIInChI=1S/C22H28N4/c1-6-16(14-24-3)20-11-12-21(25-22(20)23)19-10-8-9-18(13-19)17(7-2)15-26(4)5/h6-15,22,25H,2,23H2,1,3-5H3/b16-6+,17-15+,24-14+
InChIKeyRUQSVPJQVCDZOB-WHRHUIEASA-N
XLogP3.58
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-1,2-dihydropyridin-2-amine?
The IUPAC name of 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-1,2-dihydropyridin-2-amine (CID 145086945) is 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-1,2-dihydropyridin-2-amine.
What is the SMILES notation for 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-1,2-dihydropyridin-2-amine?
The canonical SMILES for 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-1,2-dihydropyridin-2-amine is C=C/C(=C\N(C)C)c1cccc(C2=CC=C(C(=C/C)/C=N/C)C(N)N2)c1.
What is the InChIKey of 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-1,2-dihydropyridin-2-amine?
The InChIKey is RUQSVPJQVCDZOB-WHRHUIEASA-N. The full InChI is InChI=1S/C22H28N4/c1-6-16(14-24-3)20-11-12-21(25-22(20)23)19-10-8-9-18(13-19)17(7-2)15-26(4)5/h6-15,22,25H,2,23H2,1,3-5H3/b16-6+,17-15+,24-14+.
What are the key properties of 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-1,2-dihydropyridin-2-amine?
6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-1,2-dihydropyridin-2-amine has a molecular weight of 348.49 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-1,2-dihydropyridin-2-amine is sourced from PubChem (CID 145086945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).