6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminopent-2-en-2-yl]-N-(oxolan-3-ylmethyl)pyridin-2-amine

C28H36N4O — CID 145087102

IUPAC6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminopent-2-en-2-yl]-N-(oxolan-3-ylmethyl)pyridin-2-amine
SMILESC=C/C(=C\N(C)C)c1cccc(-c2ccc(C(=C/CC)/C=N/C)c(NCC3CCOC3)n2)c1
InChIInChI=1S/C28H36N4O/c1-6-9-25(18-29-3)26-12-13-27(31-28(26)30-17-21-14-15-33-20-21)24-11-8-10-23(16-24)22(7-2)19-32(4)5/h7-13,16,18-19,21H,2,6,14-15,17,20H2,1,3-5H3,(H,30,31)/b22-19+,25-9+,29-18+
InChIKeyBASQMLRIMCFBLG-YTUYCBFISA-N
MW444.62 g/mol
LogP5.78
Rot. Bonds10

About 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminopent-2-en-2-yl]-N-(oxolan-3-ylmethyl)pyridin-2-amine

6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminopent-2-en-2-yl]-N-(oxolan-3-ylmethyl)pyridin-2-amine (PubChem CID 145087102) has the molecular formula C28H36N4O and a molecular weight of 444.62 g/mol. Its IUPAC name is 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminopent-2-en-2-yl]-N-(oxolan-3-ylmethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminopent-2-en-2-yl]-N-(oxolan-3-ylmethyl)pyridin-2-amine
PubChem CID145087102
Molecular FormulaC28H36N4O
Molecular Weight444.62 g/mol
Exact Mass444.29
IUPAC Name6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminopent-2-en-2-yl]-N-(oxolan-3-ylmethyl)pyridin-2-amine
SMILESC=C/C(=C\N(C)C)c1cccc(-c2ccc(C(=C/CC)/C=N/C)c(NCC3CCOC3)n2)c1
InChIInChI=1S/C28H36N4O/c1-6-9-25(18-29-3)26-12-13-27(31-28(26)30-17-21-14-15-33-20-21)24-11-8-10-23(16-24)22(7-2)19-32(4)5/h7-13,16,18-19,21H,2,6,14-15,17,20H2,1,3-5H3,(H,30,31)/b22-19+,25-9+,29-18+
InChIKeyBASQMLRIMCFBLG-YTUYCBFISA-N
XLogP5.78
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyliminopent-2-en-2-yl]-N-(oxolan-3-ylmethyl)pyridin-2-amine?
The IUPAC name of 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminopent-2-en-2-yl]-N-(oxolan-3-ylmethyl)pyridin-2-amine (CID 145087102) is 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminopent-2-en-2-yl]-N-(oxolan-3-ylmethyl)pyridin-2-amine.
What is the SMILES notation for 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminopent-2-en-2-yl]-N-(oxolan-3-ylmethyl)pyridin-2-amine?
The canonical SMILES for 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminopent-2-en-2-yl]-N-(oxolan-3-ylmethyl)pyridin-2-amine is C=C/C(=C\N(C)C)c1cccc(-c2ccc(C(=C/CC)/C=N/C)c(NCC3CCOC3)n2)c1.
What is the InChIKey of 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminopent-2-en-2-yl]-N-(oxolan-3-ylmethyl)pyridin-2-amine?
The InChIKey is BASQMLRIMCFBLG-YTUYCBFISA-N. The full InChI is InChI=1S/C28H36N4O/c1-6-9-25(18-29-3)26-12-13-27(31-28(26)30-17-21-14-15-33-20-21)24-11-8-10-23(16-24)22(7-2)19-32(4)5/h7-13,16,18-19,21H,2,6,14-15,17,20H2,1,3-5H3,(H,30,31)/b22-19+,25-9+,29-18+.
What are the key properties of 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminopent-2-en-2-yl]-N-(oxolan-3-ylmethyl)pyridin-2-amine?
6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminopent-2-en-2-yl]-N-(oxolan-3-ylmethyl)pyridin-2-amine has a molecular weight of 444.62 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 5 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-methyliminopent-2-en-2-yl]-N-(oxolan-3-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 145087102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).