(E)-1-[4-[(E)-but-2-en-2-yl]phenyl]-2-methyl-N-[1-(1-methylpyrrolidin-3-yl)ethenoxy]propan-1-imine;1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methoxymethyl)benzene;methanimidamide

C36H50N4O2 — CID 154660888

IUPAC(E)-1-[4-[(E)-but-2-en-2-yl]phenyl]-2-methyl-N-[1-(1-methylpyrrolidin-3-yl)ethenoxy]propan-1-imine;1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methoxymethyl)benzene;methanimidamide
SMILESC=C(O/N=C(/c1ccc(/C(C)=C/C)cc1)C(C)C)C1CCN(C)C1.C=C/C=C(\C=C)c1cccc(COC)c1.[H]/N=C/N
InChIInChI=1S/C21H30N2O.C14H16O.CH4N2/c1-7-16(4)18-8-10-19(11-9-18)21(15(2)3)22-24-17(5)20-12-13-23(6)14-20;1-4-7-13(5-2)14-9-6-8-12(10-14)11-15-3;2-1-3/h7-11,15,20H,5,12-14H2,1-4,6H3;4-10H,1-2,11H2,3H3;1H,(H3,2,3)/b16-7+,22-21+;13-7+;
InChIKeyZWQDQFPUZXDAHQ-UBYZRTARSA-N
MW570.82 g/mol
LogP8.09
Rot. Bonds11

About (E)-1-[4-[(E)-but-2-en-2-yl]phenyl]-2-methyl-N-[1-(1-methylpyrrolidin-3-yl)ethenoxy]propan-1-imine;1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methoxymethyl)benzene;methanimidamide

(E)-1-[4-[(E)-but-2-en-2-yl]phenyl]-2-methyl-N-[1-(1-methylpyrrolidin-3-yl)ethenoxy]propan-1-imine;1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methoxymethyl)benzene;methanimidamide (PubChem CID 154660888) has the molecular formula C36H50N4O2 and a molecular weight of 570.82 g/mol. Its IUPAC name is (E)-1-[4-[(E)-but-2-en-2-yl]phenyl]-2-methyl-N-[1-(1-methylpyrrolidin-3-yl)ethenoxy]propan-1-imine;1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methoxymethyl)benzene;methanimidamide.

Molecular Properties

Compound Name(E)-1-[4-[(E)-but-2-en-2-yl]phenyl]-2-methyl-N-[1-(1-methylpyrrolidin-3-yl)ethenoxy]propan-1-imine;1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methoxymethyl)benzene;methanimidamide
PubChem CID154660888
Molecular FormulaC36H50N4O2
Molecular Weight570.82 g/mol
Exact Mass570.39
IUPAC Name(E)-1-[4-[(E)-but-2-en-2-yl]phenyl]-2-methyl-N-[1-(1-methylpyrrolidin-3-yl)ethenoxy]propan-1-imine;1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methoxymethyl)benzene;methanimidamide
SMILESC=C(O/N=C(/c1ccc(/C(C)=C/C)cc1)C(C)C)C1CCN(C)C1.C=C/C=C(\C=C)c1cccc(COC)c1.[H]/N=C/N
InChIInChI=1S/C21H30N2O.C14H16O.CH4N2/c1-7-16(4)18-8-10-19(11-9-18)21(15(2)3)22-24-17(5)20-12-13-23(6)14-20;1-4-7-13(5-2)14-9-6-8-12(10-14)11-15-3;2-1-3/h7-11,15,20H,5,12-14H2,1-4,6H3;4-10H,1-2,11H2,3H3;1H,(H3,2,3)/b16-7+,22-21+;13-7+;
InChIKeyZWQDQFPUZXDAHQ-UBYZRTARSA-N
XLogP8.09
TPSA83.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.82
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(E)-but-2-en-2-yl]phenyl]-2-methyl-N-[1-(1-methylpyrrolidin-3-yl)ethenoxy]propan-1-imine;1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methoxymethyl)benzene;methanimidamide?
The IUPAC name of (E)-1-[4-[(E)-but-2-en-2-yl]phenyl]-2-methyl-N-[1-(1-methylpyrrolidin-3-yl)ethenoxy]propan-1-imine;1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methoxymethyl)benzene;methanimidamide (CID 154660888) is (E)-1-[4-[(E)-but-2-en-2-yl]phenyl]-2-methyl-N-[1-(1-methylpyrrolidin-3-yl)ethenoxy]propan-1-imine;1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methoxymethyl)benzene;methanimidamide.
What is the SMILES notation for (E)-1-[4-[(E)-but-2-en-2-yl]phenyl]-2-methyl-N-[1-(1-methylpyrrolidin-3-yl)ethenoxy]propan-1-imine;1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methoxymethyl)benzene;methanimidamide?
The canonical SMILES for (E)-1-[4-[(E)-but-2-en-2-yl]phenyl]-2-methyl-N-[1-(1-methylpyrrolidin-3-yl)ethenoxy]propan-1-imine;1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methoxymethyl)benzene;methanimidamide is C=C(O/N=C(/c1ccc(/C(C)=C/C)cc1)C(C)C)C1CCN(C)C1.C=C/C=C(\C=C)c1cccc(COC)c1.[H]/N=C/N.
What is the InChIKey of (E)-1-[4-[(E)-but-2-en-2-yl]phenyl]-2-methyl-N-[1-(1-methylpyrrolidin-3-yl)ethenoxy]propan-1-imine;1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methoxymethyl)benzene;methanimidamide?
The InChIKey is ZWQDQFPUZXDAHQ-UBYZRTARSA-N. The full InChI is InChI=1S/C21H30N2O.C14H16O.CH4N2/c1-7-16(4)18-8-10-19(11-9-18)21(15(2)3)22-24-17(5)20-12-13-23(6)14-20;1-4-7-13(5-2)14-9-6-8-12(10-14)11-15-3;2-1-3/h7-11,15,20H,5,12-14H2,1-4,6H3;4-10H,1-2,11H2,3H3;1H,(H3,2,3)/b16-7+,22-21+;13-7+;.
What are the key properties of (E)-1-[4-[(E)-but-2-en-2-yl]phenyl]-2-methyl-N-[1-(1-methylpyrrolidin-3-yl)ethenoxy]propan-1-imine;1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methoxymethyl)benzene;methanimidamide?
(E)-1-[4-[(E)-but-2-en-2-yl]phenyl]-2-methyl-N-[1-(1-methylpyrrolidin-3-yl)ethenoxy]propan-1-imine;1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methoxymethyl)benzene;methanimidamide has a molecular weight of 570.82 g/mol, XLogP of 8.09, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(E)-but-2-en-2-yl]phenyl]-2-methyl-N-[1-(1-methylpyrrolidin-3-yl)ethenoxy]propan-1-imine;1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methoxymethyl)benzene;methanimidamide is sourced from PubChem (CID 154660888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).