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

C22H33N3O — CID 143092704

IUPAC(E)-N-[[4-(2-cyclohepta-1,3,5-trien-1-ylethylamino)cyclohexyl]methyl]-2-(methyliminomethyl)but-2-enamide
SMILESC/C=C(\C=N\C)C(=O)NCC1CCC(NCCC2=CC=CC=CC2)CC1
InChIInChI=1S/C22H33N3O/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/h3-8,17,19,21,24H,9-16H2,1-2H3,(H,25,26)/b20-3+,23-17+
InChIKeyUSZQXRFIUOMLJQ-ZCSNTDHYSA-N
MW355.53 g/mol
LogP3.73
Rot. Bonds8

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

(E)-N-[[4-(2-cyclohepta-1,3,5-trien-1-ylethylamino)cyclohexyl]methyl]-2-(methyliminomethyl)but-2-enamide (PubChem CID 143092704) has the molecular formula C22H33N3O and a molecular weight of 355.53 g/mol. Its IUPAC name is (E)-N-[[4-(2-cyclohepta-1,3,5-trien-1-ylethylamino)cyclohexyl]methyl]-2-(methyliminomethyl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-(2-cyclohepta-1,3,5-trien-1-ylethylamino)cyclohexyl]methyl]-2-(methyliminomethyl)but-2-enamide
PubChem CID143092704
Molecular FormulaC22H33N3O
Molecular Weight355.53 g/mol
Exact Mass355.26
IUPAC Name(E)-N-[[4-(2-cyclohepta-1,3,5-trien-1-ylethylamino)cyclohexyl]methyl]-2-(methyliminomethyl)but-2-enamide
SMILESC/C=C(\C=N\C)C(=O)NCC1CCC(NCCC2=CC=CC=CC2)CC1
InChIInChI=1S/C22H33N3O/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/h3-8,17,19,21,24H,9-16H2,1-2H3,(H,25,26)/b20-3+,23-17+
InChIKeyUSZQXRFIUOMLJQ-ZCSNTDHYSA-N
XLogP3.73
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 53.73
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?
The IUPAC name of (E)-N-[[4-(2-cyclohepta-1,3,5-trien-1-ylethylamino)cyclohexyl]methyl]-2-(methyliminomethyl)but-2-enamide (CID 143092704) is (E)-N-[[4-(2-cyclohepta-1,3,5-trien-1-ylethylamino)cyclohexyl]methyl]-2-(methyliminomethyl)but-2-enamide.
What is the SMILES notation for (E)-N-[[4-(2-cyclohepta-1,3,5-trien-1-ylethylamino)cyclohexyl]methyl]-2-(methyliminomethyl)but-2-enamide?
The canonical SMILES for (E)-N-[[4-(2-cyclohepta-1,3,5-trien-1-ylethylamino)cyclohexyl]methyl]-2-(methyliminomethyl)but-2-enamide is C/C=C(\C=N\C)C(=O)NCC1CCC(NCCC2=CC=CC=CC2)CC1.
What is the InChIKey of (E)-N-[[4-(2-cyclohepta-1,3,5-trien-1-ylethylamino)cyclohexyl]methyl]-2-(methyliminomethyl)but-2-enamide?
The InChIKey is USZQXRFIUOMLJQ-ZCSNTDHYSA-N. The full InChI is InChI=1S/C22H33N3O/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/h3-8,17,19,21,24H,9-16H2,1-2H3,(H,25,26)/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?
(E)-N-[[4-(2-cyclohepta-1,3,5-trien-1-ylethylamino)cyclohexyl]methyl]-2-(methyliminomethyl)but-2-enamide has a molecular weight of 355.53 g/mol, XLogP of 3.73, 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 is sourced from PubChem (CID 143092704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).