(E)-N-[[4-(2-cyclohepta-1,3,5-trien-1-ylethylamino)cyclohexyl]methyl]-2-(methyliminomethyl)but-2-enamide;ethane

C24H39N3O — CID 143092703

IUPAC(E)-N-[[4-(2-cyclohepta-1,3,5-trien-1-ylethylamino)cyclohexyl]methyl]-2-(methyliminomethyl)but-2-enamide;ethane
SMILESC/C=C(\C=N\C)C(=O)NCC1CCC(NCCC2=CC=CC=CC2)CC1.CC
InChIInChI=1S/C22H33N3O.C2H6/c1-3-20(17-23-2)22(26)25-16-19-10-12-21(13-11-19)24-15-14-18-8-6-4-5-7-9-18;1-2/h3-8,17,19,21,24H,9-16H2,1-2H3,(H,25,26);1-2H3/b20-3+,23-17+;
InChIKeyOKZZGGKXNCTVDT-AWYMYDLFSA-N
MW385.60 g/mol
LogP4.76
Rot. Bonds8

About (E)-N-[[4-(2-cyclohepta-1,3,5-trien-1-ylethylamino)cyclohexyl]methyl]-2-(methyliminomethyl)but-2-enamide;ethane

(E)-N-[[4-(2-cyclohepta-1,3,5-trien-1-ylethylamino)cyclohexyl]methyl]-2-(methyliminomethyl)but-2-enamide;ethane (PubChem CID 143092703) has the molecular formula C24H39N3O and a molecular weight of 385.60 g/mol. Its IUPAC name is (E)-N-[[4-(2-cyclohepta-1,3,5-trien-1-ylethylamino)cyclohexyl]methyl]-2-(methyliminomethyl)but-2-enamide;ethane.

Molecular Properties

Compound Name(E)-N-[[4-(2-cyclohepta-1,3,5-trien-1-ylethylamino)cyclohexyl]methyl]-2-(methyliminomethyl)but-2-enamide;ethane
PubChem CID143092703
Molecular FormulaC24H39N3O
Molecular Weight385.60 g/mol
Exact Mass385.31
IUPAC Name(E)-N-[[4-(2-cyclohepta-1,3,5-trien-1-ylethylamino)cyclohexyl]methyl]-2-(methyliminomethyl)but-2-enamide;ethane
SMILESC/C=C(\C=N\C)C(=O)NCC1CCC(NCCC2=CC=CC=CC2)CC1.CC
InChIInChI=1S/C22H33N3O.C2H6/c1-3-20(17-23-2)22(26)25-16-19-10-12-21(13-11-19)24-15-14-18-8-6-4-5-7-9-18;1-2/h3-8,17,19,21,24H,9-16H2,1-2H3,(H,25,26);1-2H3/b20-3+,23-17+;
InChIKeyOKZZGGKXNCTVDT-AWYMYDLFSA-N
XLogP4.76
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.60
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(2-cyclohepta-1,3,5-trien-1-ylethylamino)cyclohexyl]methyl]-2-(methyliminomethyl)but-2-enamide;ethane?
The IUPAC name of (E)-N-[[4-(2-cyclohepta-1,3,5-trien-1-ylethylamino)cyclohexyl]methyl]-2-(methyliminomethyl)but-2-enamide;ethane (CID 143092703) is (E)-N-[[4-(2-cyclohepta-1,3,5-trien-1-ylethylamino)cyclohexyl]methyl]-2-(methyliminomethyl)but-2-enamide;ethane.
What is the SMILES notation for (E)-N-[[4-(2-cyclohepta-1,3,5-trien-1-ylethylamino)cyclohexyl]methyl]-2-(methyliminomethyl)but-2-enamide;ethane?
The canonical SMILES for (E)-N-[[4-(2-cyclohepta-1,3,5-trien-1-ylethylamino)cyclohexyl]methyl]-2-(methyliminomethyl)but-2-enamide;ethane is C/C=C(\C=N\C)C(=O)NCC1CCC(NCCC2=CC=CC=CC2)CC1.CC.
What is the InChIKey of (E)-N-[[4-(2-cyclohepta-1,3,5-trien-1-ylethylamino)cyclohexyl]methyl]-2-(methyliminomethyl)but-2-enamide;ethane?
The InChIKey is OKZZGGKXNCTVDT-AWYMYDLFSA-N. The full InChI is InChI=1S/C22H33N3O.C2H6/c1-3-20(17-23-2)22(26)25-16-19-10-12-21(13-11-19)24-15-14-18-8-6-4-5-7-9-18;1-2/h3-8,17,19,21,24H,9-16H2,1-2H3,(H,25,26);1-2H3/b20-3+,23-17+;.
What are the key properties of (E)-N-[[4-(2-cyclohepta-1,3,5-trien-1-ylethylamino)cyclohexyl]methyl]-2-(methyliminomethyl)but-2-enamide;ethane?
(E)-N-[[4-(2-cyclohepta-1,3,5-trien-1-ylethylamino)cyclohexyl]methyl]-2-(methyliminomethyl)but-2-enamide;ethane has a molecular weight of 385.60 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(2-cyclohepta-1,3,5-trien-1-ylethylamino)cyclohexyl]methyl]-2-(methyliminomethyl)but-2-enamide;ethane is sourced from PubChem (CID 143092703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).