3-[4-[(5-ethyl-3-methylidene-1H-isoindol-2-yl)methyl]-2,5-dimethylideneimidazolidin-4-yl]-N-(1-phenylethyl)prop-1-en-2-amine

C28H34N4 — CID 126748385

IUPAC3-[4-[(5-ethyl-3-methylidene-1H-isoindol-2-yl)methyl]-2,5-dimethylideneimidazolidin-4-yl]-N-(1-phenylethyl)prop-1-en-2-amine
SMILESC=C(CC1(CN2Cc3ccc(CC)cc3C2=C)NC(=C)NC1=C)NC(C)c1ccccc1
InChIInChI=1S/C28H34N4/c1-7-24-13-14-26-17-32(21(4)27(26)15-24)18-28(22(5)30-23(6)31-28)16-19(2)29-20(3)25-11-9-8-10-12-25/h8-15,20,29-31H,2,4-7,16-18H2,1,3H3
InChIKeyVPHGWXUJANSVJR-UHFFFAOYSA-N
MW426.61 g/mol
LogP5.21
Rot. Bonds8

About 3-[4-[(5-ethyl-3-methylidene-1H-isoindol-2-yl)methyl]-2,5-dimethylideneimidazolidin-4-yl]-N-(1-phenylethyl)prop-1-en-2-amine

3-[4-[(5-ethyl-3-methylidene-1H-isoindol-2-yl)methyl]-2,5-dimethylideneimidazolidin-4-yl]-N-(1-phenylethyl)prop-1-en-2-amine (PubChem CID 126748385) has the molecular formula C28H34N4 and a molecular weight of 426.61 g/mol. Its IUPAC name is 3-[4-[(5-ethyl-3-methylidene-1H-isoindol-2-yl)methyl]-2,5-dimethylideneimidazolidin-4-yl]-N-(1-phenylethyl)prop-1-en-2-amine.

Molecular Properties

Compound Name3-[4-[(5-ethyl-3-methylidene-1H-isoindol-2-yl)methyl]-2,5-dimethylideneimidazolidin-4-yl]-N-(1-phenylethyl)prop-1-en-2-amine
PubChem CID126748385
Molecular FormulaC28H34N4
Molecular Weight426.61 g/mol
Exact Mass426.28
IUPAC Name3-[4-[(5-ethyl-3-methylidene-1H-isoindol-2-yl)methyl]-2,5-dimethylideneimidazolidin-4-yl]-N-(1-phenylethyl)prop-1-en-2-amine
SMILESC=C(CC1(CN2Cc3ccc(CC)cc3C2=C)NC(=C)NC1=C)NC(C)c1ccccc1
InChIInChI=1S/C28H34N4/c1-7-24-13-14-26-17-32(21(4)27(26)15-24)18-28(22(5)30-23(6)31-28)16-19(2)29-20(3)25-11-9-8-10-12-25/h8-15,20,29-31H,2,4-7,16-18H2,1,3H3
InChIKeyVPHGWXUJANSVJR-UHFFFAOYSA-N
XLogP5.21
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.61
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-ethyl-3-methylidene-1H-isoindol-2-yl)methyl]-2,5-dimethylideneimidazolidin-4-yl]-N-(1-phenylethyl)prop-1-en-2-amine?
The IUPAC name of 3-[4-[(5-ethyl-3-methylidene-1H-isoindol-2-yl)methyl]-2,5-dimethylideneimidazolidin-4-yl]-N-(1-phenylethyl)prop-1-en-2-amine (CID 126748385) is 3-[4-[(5-ethyl-3-methylidene-1H-isoindol-2-yl)methyl]-2,5-dimethylideneimidazolidin-4-yl]-N-(1-phenylethyl)prop-1-en-2-amine.
What is the SMILES notation for 3-[4-[(5-ethyl-3-methylidene-1H-isoindol-2-yl)methyl]-2,5-dimethylideneimidazolidin-4-yl]-N-(1-phenylethyl)prop-1-en-2-amine?
The canonical SMILES for 3-[4-[(5-ethyl-3-methylidene-1H-isoindol-2-yl)methyl]-2,5-dimethylideneimidazolidin-4-yl]-N-(1-phenylethyl)prop-1-en-2-amine is C=C(CC1(CN2Cc3ccc(CC)cc3C2=C)NC(=C)NC1=C)NC(C)c1ccccc1.
What is the InChIKey of 3-[4-[(5-ethyl-3-methylidene-1H-isoindol-2-yl)methyl]-2,5-dimethylideneimidazolidin-4-yl]-N-(1-phenylethyl)prop-1-en-2-amine?
The InChIKey is VPHGWXUJANSVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4/c1-7-24-13-14-26-17-32(21(4)27(26)15-24)18-28(22(5)30-23(6)31-28)16-19(2)29-20(3)25-11-9-8-10-12-25/h8-15,20,29-31H,2,4-7,16-18H2,1,3H3.
What are the key properties of 3-[4-[(5-ethyl-3-methylidene-1H-isoindol-2-yl)methyl]-2,5-dimethylideneimidazolidin-4-yl]-N-(1-phenylethyl)prop-1-en-2-amine?
3-[4-[(5-ethyl-3-methylidene-1H-isoindol-2-yl)methyl]-2,5-dimethylideneimidazolidin-4-yl]-N-(1-phenylethyl)prop-1-en-2-amine has a molecular weight of 426.61 g/mol, XLogP of 5.21, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-ethyl-3-methylidene-1H-isoindol-2-yl)methyl]-2,5-dimethylideneimidazolidin-4-yl]-N-(1-phenylethyl)prop-1-en-2-amine is sourced from PubChem (CID 126748385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).