1-[2-[(2E,4Z)-6-(2,5-dimethylideneimidazolidin-4-yl)hepta-2,4-dien-3-yl]phenyl]ethenamine;ethane;N-methyl-1-(2-methyl-3-methylidene-1H-isoindol-5-yl)methanamine

C34H47N5 — CID 143512887

IUPAC1-[2-[(2E,4Z)-6-(2,5-dimethylideneimidazolidin-4-yl)hepta-2,4-dien-3-yl]phenyl]ethenamine;ethane;N-methyl-1-(2-methyl-3-methylidene-1H-isoindol-5-yl)methanamine
SMILESC=C1NC(=C)C(C(C)/C=C\C(=C/C)c2ccccc2C(=C)N)N1.C=C1c2cc(CNC)ccc2CN1C.CC
InChIInChI=1S/C20H25N3.C12H16N2.C2H6/c1-6-17(19-10-8-7-9-18(19)14(3)21)12-11-13(2)20-15(4)22-16(5)23-20;1-9-12-6-10(7-13-2)4-5-11(12)8-14(9)3;1-2/h6-13,20,22-23H,3-5,21H2,1-2H3;4-6,13H,1,7-8H2,2-3H3;1-2H3/b12-11-,17-6+;;
InChIKeyFGVAGVHBYBRFSG-IPNDZMPMSA-N
MW525.79 g/mol
LogP6.61
Rot. Bonds7

About 1-[2-[(2E,4Z)-6-(2,5-dimethylideneimidazolidin-4-yl)hepta-2,4-dien-3-yl]phenyl]ethenamine;ethane;N-methyl-1-(2-methyl-3-methylidene-1H-isoindol-5-yl)methanamine

1-[2-[(2E,4Z)-6-(2,5-dimethylideneimidazolidin-4-yl)hepta-2,4-dien-3-yl]phenyl]ethenamine;ethane;N-methyl-1-(2-methyl-3-methylidene-1H-isoindol-5-yl)methanamine (PubChem CID 143512887) has the molecular formula C34H47N5 and a molecular weight of 525.79 g/mol. Its IUPAC name is 1-[2-[(2E,4Z)-6-(2,5-dimethylideneimidazolidin-4-yl)hepta-2,4-dien-3-yl]phenyl]ethenamine;ethane;N-methyl-1-(2-methyl-3-methylidene-1H-isoindol-5-yl)methanamine.

Molecular Properties

Compound Name1-[2-[(2E,4Z)-6-(2,5-dimethylideneimidazolidin-4-yl)hepta-2,4-dien-3-yl]phenyl]ethenamine;ethane;N-methyl-1-(2-methyl-3-methylidene-1H-isoindol-5-yl)methanamine
PubChem CID143512887
Molecular FormulaC34H47N5
Molecular Weight525.79 g/mol
Exact Mass525.38
IUPAC Name1-[2-[(2E,4Z)-6-(2,5-dimethylideneimidazolidin-4-yl)hepta-2,4-dien-3-yl]phenyl]ethenamine;ethane;N-methyl-1-(2-methyl-3-methylidene-1H-isoindol-5-yl)methanamine
SMILESC=C1NC(=C)C(C(C)/C=C\C(=C/C)c2ccccc2C(=C)N)N1.C=C1c2cc(CNC)ccc2CN1C.CC
InChIInChI=1S/C20H25N3.C12H16N2.C2H6/c1-6-17(19-10-8-7-9-18(19)14(3)21)12-11-13(2)20-15(4)22-16(5)23-20;1-9-12-6-10(7-13-2)4-5-11(12)8-14(9)3;1-2/h6-13,20,22-23H,3-5,21H2,1-2H3;4-6,13H,1,7-8H2,2-3H3;1-2H3/b12-11-,17-6+;;
InChIKeyFGVAGVHBYBRFSG-IPNDZMPMSA-N
XLogP6.61
TPSA65.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.79
LogP ≤ 56.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2E,4Z)-6-(2,5-dimethylideneimidazolidin-4-yl)hepta-2,4-dien-3-yl]phenyl]ethenamine;ethane;N-methyl-1-(2-methyl-3-methylidene-1H-isoindol-5-yl)methanamine?
The IUPAC name of 1-[2-[(2E,4Z)-6-(2,5-dimethylideneimidazolidin-4-yl)hepta-2,4-dien-3-yl]phenyl]ethenamine;ethane;N-methyl-1-(2-methyl-3-methylidene-1H-isoindol-5-yl)methanamine (CID 143512887) is 1-[2-[(2E,4Z)-6-(2,5-dimethylideneimidazolidin-4-yl)hepta-2,4-dien-3-yl]phenyl]ethenamine;ethane;N-methyl-1-(2-methyl-3-methylidene-1H-isoindol-5-yl)methanamine.
What is the SMILES notation for 1-[2-[(2E,4Z)-6-(2,5-dimethylideneimidazolidin-4-yl)hepta-2,4-dien-3-yl]phenyl]ethenamine;ethane;N-methyl-1-(2-methyl-3-methylidene-1H-isoindol-5-yl)methanamine?
The canonical SMILES for 1-[2-[(2E,4Z)-6-(2,5-dimethylideneimidazolidin-4-yl)hepta-2,4-dien-3-yl]phenyl]ethenamine;ethane;N-methyl-1-(2-methyl-3-methylidene-1H-isoindol-5-yl)methanamine is C=C1NC(=C)C(C(C)/C=C\C(=C/C)c2ccccc2C(=C)N)N1.C=C1c2cc(CNC)ccc2CN1C.CC.
What is the InChIKey of 1-[2-[(2E,4Z)-6-(2,5-dimethylideneimidazolidin-4-yl)hepta-2,4-dien-3-yl]phenyl]ethenamine;ethane;N-methyl-1-(2-methyl-3-methylidene-1H-isoindol-5-yl)methanamine?
The InChIKey is FGVAGVHBYBRFSG-IPNDZMPMSA-N. The full InChI is InChI=1S/C20H25N3.C12H16N2.C2H6/c1-6-17(19-10-8-7-9-18(19)14(3)21)12-11-13(2)20-15(4)22-16(5)23-20;1-9-12-6-10(7-13-2)4-5-11(12)8-14(9)3;1-2/h6-13,20,22-23H,3-5,21H2,1-2H3;4-6,13H,1,7-8H2,2-3H3;1-2H3/b12-11-,17-6+;;.
What are the key properties of 1-[2-[(2E,4Z)-6-(2,5-dimethylideneimidazolidin-4-yl)hepta-2,4-dien-3-yl]phenyl]ethenamine;ethane;N-methyl-1-(2-methyl-3-methylidene-1H-isoindol-5-yl)methanamine?
1-[2-[(2E,4Z)-6-(2,5-dimethylideneimidazolidin-4-yl)hepta-2,4-dien-3-yl]phenyl]ethenamine;ethane;N-methyl-1-(2-methyl-3-methylidene-1H-isoindol-5-yl)methanamine has a molecular weight of 525.79 g/mol, XLogP of 6.61, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2E,4Z)-6-(2,5-dimethylideneimidazolidin-4-yl)hepta-2,4-dien-3-yl]phenyl]ethenamine;ethane;N-methyl-1-(2-methyl-3-methylidene-1H-isoindol-5-yl)methanamine is sourced from PubChem (CID 143512887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).