5-bromo-N-methyl-2-[2-phenylmethoxy-6-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]pyridine-3-carboximidoyl]aniline;ethane

C32H40BrN3O2 — CID 156799079

IUPAC5-bromo-N-methyl-2-[2-phenylmethoxy-6-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]pyridine-3-carboximidoyl]aniline;ethane
SMILESCC.CC.[H]/N=C(\c1ccc(Br)cc1NC)c1ccc(OCC(/C=C\C)=C/C=C)nc1OCc1ccccc1
InChIInChI=1S/C28H28BrN3O2.2C2H6/c1-4-9-20(10-5-2)18-33-26-16-15-24(27(30)23-14-13-22(29)17-25(23)31-3)28(32-26)34-19-21-11-7-6-8-12-21;2*1-2/h4-17,30-31H,1,18-19H2,2-3H3;2*1-2H3/b10-5-,20-9+,30-27+;;
InChIKeyYQICCRKKBNVBQN-ZIMVXKSOSA-N
MW578.60 g/mol
LogP9.00
Rot. Bonds11

About 5-bromo-N-methyl-2-[2-phenylmethoxy-6-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]pyridine-3-carboximidoyl]aniline;ethane

5-bromo-N-methyl-2-[2-phenylmethoxy-6-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]pyridine-3-carboximidoyl]aniline;ethane (PubChem CID 156799079) has the molecular formula C32H40BrN3O2 and a molecular weight of 578.60 g/mol. Its IUPAC name is 5-bromo-N-methyl-2-[2-phenylmethoxy-6-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]pyridine-3-carboximidoyl]aniline;ethane.

Molecular Properties

Compound Name5-bromo-N-methyl-2-[2-phenylmethoxy-6-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]pyridine-3-carboximidoyl]aniline;ethane
PubChem CID156799079
Molecular FormulaC32H40BrN3O2
Molecular Weight578.60 g/mol
Exact Mass577.23
IUPAC Name5-bromo-N-methyl-2-[2-phenylmethoxy-6-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]pyridine-3-carboximidoyl]aniline;ethane
SMILESCC.CC.[H]/N=C(\c1ccc(Br)cc1NC)c1ccc(OCC(/C=C\C)=C/C=C)nc1OCc1ccccc1
InChIInChI=1S/C28H28BrN3O2.2C2H6/c1-4-9-20(10-5-2)18-33-26-16-15-24(27(30)23-14-13-22(29)17-25(23)31-3)28(32-26)34-19-21-11-7-6-8-12-21;2*1-2/h4-17,30-31H,1,18-19H2,2-3H3;2*1-2H3/b10-5-,20-9+,30-27+;;
InChIKeyYQICCRKKBNVBQN-ZIMVXKSOSA-N
XLogP9.00
TPSA67.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.60
LogP ≤ 59.00
H-Bond Donors ≤ 52
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 5-bromo-N-methyl-2-[2-phenylmethoxy-6-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]pyridine-3-carboximidoyl]aniline;ethane?
The IUPAC name of 5-bromo-N-methyl-2-[2-phenylmethoxy-6-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]pyridine-3-carboximidoyl]aniline;ethane (CID 156799079) is 5-bromo-N-methyl-2-[2-phenylmethoxy-6-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]pyridine-3-carboximidoyl]aniline;ethane.
What is the SMILES notation for 5-bromo-N-methyl-2-[2-phenylmethoxy-6-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]pyridine-3-carboximidoyl]aniline;ethane?
The canonical SMILES for 5-bromo-N-methyl-2-[2-phenylmethoxy-6-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]pyridine-3-carboximidoyl]aniline;ethane is CC.CC.[H]/N=C(\c1ccc(Br)cc1NC)c1ccc(OCC(/C=C\C)=C/C=C)nc1OCc1ccccc1.
What is the InChIKey of 5-bromo-N-methyl-2-[2-phenylmethoxy-6-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]pyridine-3-carboximidoyl]aniline;ethane?
The InChIKey is YQICCRKKBNVBQN-ZIMVXKSOSA-N. The full InChI is InChI=1S/C28H28BrN3O2.2C2H6/c1-4-9-20(10-5-2)18-33-26-16-15-24(27(30)23-14-13-22(29)17-25(23)31-3)28(32-26)34-19-21-11-7-6-8-12-21;2*1-2/h4-17,30-31H,1,18-19H2,2-3H3;2*1-2H3/b10-5-,20-9+,30-27+;;.
What are the key properties of 5-bromo-N-methyl-2-[2-phenylmethoxy-6-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]pyridine-3-carboximidoyl]aniline;ethane?
5-bromo-N-methyl-2-[2-phenylmethoxy-6-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]pyridine-3-carboximidoyl]aniline;ethane has a molecular weight of 578.60 g/mol, XLogP of 9.00, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-2-[2-phenylmethoxy-6-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]pyridine-3-carboximidoyl]aniline;ethane is sourced from PubChem (CID 156799079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).