(E)-N-[3-(4-ethylpiperidin-1-yl)propyl]-2-methyl-4-[(Z)-prop-1-enyl]iminobut-2-enamide;3-methylcyclohepta-1,3,5-triene

C26H41N3O — CID 142855594

IUPAC(E)-N-[3-(4-ethylpiperidin-1-yl)propyl]-2-methyl-4-[(Z)-prop-1-enyl]iminobut-2-enamide;3-methylcyclohepta-1,3,5-triene
SMILESC/C=C\N=C\C=C(/C)C(=O)NCCCN1CCC(CC)CC1.CC1=CC=CCC=C1
InChIInChI=1S/C18H31N3O.C8H10/c1-4-10-19-12-7-16(3)18(22)20-11-6-13-21-14-8-17(5-2)9-15-21;1-8-6-4-2-3-5-7-8/h4,7,10,12,17H,5-6,8-9,11,13-15H2,1-3H3,(H,20,22);2,4-7H,3H2,1H3/b10-4-,16-7+,19-12+;
InChIKeyCFHIDJAZKLVKSF-ZTNNCGMRSA-N
MW411.63 g/mol
LogP5.61
Rot. Bonds8

About (E)-N-[3-(4-ethylpiperidin-1-yl)propyl]-2-methyl-4-[(Z)-prop-1-enyl]iminobut-2-enamide;3-methylcyclohepta-1,3,5-triene

(E)-N-[3-(4-ethylpiperidin-1-yl)propyl]-2-methyl-4-[(Z)-prop-1-enyl]iminobut-2-enamide;3-methylcyclohepta-1,3,5-triene (PubChem CID 142855594) has the molecular formula C26H41N3O and a molecular weight of 411.63 g/mol. Its IUPAC name is (E)-N-[3-(4-ethylpiperidin-1-yl)propyl]-2-methyl-4-[(Z)-prop-1-enyl]iminobut-2-enamide;3-methylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name(E)-N-[3-(4-ethylpiperidin-1-yl)propyl]-2-methyl-4-[(Z)-prop-1-enyl]iminobut-2-enamide;3-methylcyclohepta-1,3,5-triene
PubChem CID142855594
Molecular FormulaC26H41N3O
Molecular Weight411.63 g/mol
Exact Mass411.32
IUPAC Name(E)-N-[3-(4-ethylpiperidin-1-yl)propyl]-2-methyl-4-[(Z)-prop-1-enyl]iminobut-2-enamide;3-methylcyclohepta-1,3,5-triene
SMILESC/C=C\N=C\C=C(/C)C(=O)NCCCN1CCC(CC)CC1.CC1=CC=CCC=C1
InChIInChI=1S/C18H31N3O.C8H10/c1-4-10-19-12-7-16(3)18(22)20-11-6-13-21-14-8-17(5-2)9-15-21;1-8-6-4-2-3-5-7-8/h4,7,10,12,17H,5-6,8-9,11,13-15H2,1-3H3,(H,20,22);2,4-7H,3H2,1H3/b10-4-,16-7+,19-12+;
InChIKeyCFHIDJAZKLVKSF-ZTNNCGMRSA-N
XLogP5.61
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-N-[3-(4-ethylpiperidin-1-yl)propyl]-2-methyl-4-[(Z)-prop-1-enyl]iminobut-2-enamide;3-methylcyclohepta-1,3,5-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(4-ethylpiperidin-1-yl)propyl]-2-methyl-4-[(Z)-prop-1-enyl]iminobut-2-enamide;3-methylcyclohepta-1,3,5-triene?
The IUPAC name of (E)-N-[3-(4-ethylpiperidin-1-yl)propyl]-2-methyl-4-[(Z)-prop-1-enyl]iminobut-2-enamide;3-methylcyclohepta-1,3,5-triene (CID 142855594) is (E)-N-[3-(4-ethylpiperidin-1-yl)propyl]-2-methyl-4-[(Z)-prop-1-enyl]iminobut-2-enamide;3-methylcyclohepta-1,3,5-triene.
What is the SMILES notation for (E)-N-[3-(4-ethylpiperidin-1-yl)propyl]-2-methyl-4-[(Z)-prop-1-enyl]iminobut-2-enamide;3-methylcyclohepta-1,3,5-triene?
The canonical SMILES for (E)-N-[3-(4-ethylpiperidin-1-yl)propyl]-2-methyl-4-[(Z)-prop-1-enyl]iminobut-2-enamide;3-methylcyclohepta-1,3,5-triene is C/C=C\N=C\C=C(/C)C(=O)NCCCN1CCC(CC)CC1.CC1=CC=CCC=C1.
What is the InChIKey of (E)-N-[3-(4-ethylpiperidin-1-yl)propyl]-2-methyl-4-[(Z)-prop-1-enyl]iminobut-2-enamide;3-methylcyclohepta-1,3,5-triene?
The InChIKey is CFHIDJAZKLVKSF-ZTNNCGMRSA-N. The full InChI is InChI=1S/C18H31N3O.C8H10/c1-4-10-19-12-7-16(3)18(22)20-11-6-13-21-14-8-17(5-2)9-15-21;1-8-6-4-2-3-5-7-8/h4,7,10,12,17H,5-6,8-9,11,13-15H2,1-3H3,(H,20,22);2,4-7H,3H2,1H3/b10-4-,16-7+,19-12+;.
What are the key properties of (E)-N-[3-(4-ethylpiperidin-1-yl)propyl]-2-methyl-4-[(Z)-prop-1-enyl]iminobut-2-enamide;3-methylcyclohepta-1,3,5-triene?
(E)-N-[3-(4-ethylpiperidin-1-yl)propyl]-2-methyl-4-[(Z)-prop-1-enyl]iminobut-2-enamide;3-methylcyclohepta-1,3,5-triene has a molecular weight of 411.63 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(4-ethylpiperidin-1-yl)propyl]-2-methyl-4-[(Z)-prop-1-enyl]iminobut-2-enamide;3-methylcyclohepta-1,3,5-triene is sourced from PubChem (CID 142855594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).