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 hydrogen

C28H38N4O — CID 145087101

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;molecular hydrogen
SMILESC=C/C(=C\N(C)C)c1cccc(-c2ccc(C(=C/CC)/C=N/C)c(NCC3CCOC3)n2)c1.[H][H]
InChIInChI=1S/C28H36N4O.H2/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);1H/b22-19+,25-9+,29-18+;
InChIKeyWCTAIXAIMBJTDH-QULDMMAVSA-N
MW446.64 g/mol
LogP6.03
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;molecular hydrogen

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 hydrogen (PubChem CID 145087101) has the molecular formula C28H38N4O and a molecular weight of 446.64 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 hydrogen.

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;molecular hydrogen
PubChem CID145087101
Molecular FormulaC28H38N4O
Molecular Weight446.64 g/mol
Exact Mass446.30
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;molecular hydrogen
SMILESC=C/C(=C\N(C)C)c1cccc(-c2ccc(C(=C/CC)/C=N/C)c(NCC3CCOC3)n2)c1.[H][H]
InChIInChI=1S/C28H36N4O.H2/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);1H/b22-19+,25-9+,29-18+;
InChIKeyWCTAIXAIMBJTDH-QULDMMAVSA-N
XLogP6.03
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.64
LogP ≤ 56.03
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;molecular hydrogen?
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;molecular hydrogen (CID 145087101) 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 hydrogen.
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;molecular hydrogen?
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;molecular hydrogen is C=C/C(=C\N(C)C)c1cccc(-c2ccc(C(=C/CC)/C=N/C)c(NCC3CCOC3)n2)c1.[H][H].
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;molecular hydrogen?
The InChIKey is WCTAIXAIMBJTDH-QULDMMAVSA-N. The full InChI is InChI=1S/C28H36N4O.H2/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);1H/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;molecular hydrogen?
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 hydrogen has a molecular weight of 446.64 g/mol, XLogP of 6.03, 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;molecular hydrogen is sourced from PubChem (CID 145087101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).