(E)-N-[1-[2-ethoxy-5-[1-[3-(4-hydroxybutoxy)azetidin-1-yl]oxyethenyl]phenyl]-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide

C31H47N3O5 — CID 163290123

IUPAC(E)-N-[1-[2-ethoxy-5-[1-[3-(4-hydroxybutoxy)azetidin-1-yl]oxyethenyl]phenyl]-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide
SMILES[H]/N=C(CCC)/C(C)=C(\C)C(=O)NC(=C(C)CC)c1cc(C(=C)ON2CC(OCCCCO)C2)ccc1OCC
InChIInChI=1S/C31H47N3O5/c1-8-13-28(32)22(5)23(6)31(36)33-30(21(4)9-2)27-18-25(14-15-29(27)37-10-3)24(7)39-34-19-26(20-34)38-17-12-11-16-35/h14-15,18,26,32,35H,7-13,16-17,19-20H2,1-6H3,(H,33,36)/b23-22+,30-21?,32-28+
InChIKeyZSMWCWRLWFCMDF-OJSVDSKFSA-N
MW541.73 g/mol
LogP5.87
Rot. Bonds17

About (E)-N-[1-[2-ethoxy-5-[1-[3-(4-hydroxybutoxy)azetidin-1-yl]oxyethenyl]phenyl]-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide

(E)-N-[1-[2-ethoxy-5-[1-[3-(4-hydroxybutoxy)azetidin-1-yl]oxyethenyl]phenyl]-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide (PubChem CID 163290123) has the molecular formula C31H47N3O5 and a molecular weight of 541.73 g/mol. Its IUPAC name is (E)-N-[1-[2-ethoxy-5-[1-[3-(4-hydroxybutoxy)azetidin-1-yl]oxyethenyl]phenyl]-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[2-ethoxy-5-[1-[3-(4-hydroxybutoxy)azetidin-1-yl]oxyethenyl]phenyl]-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide
PubChem CID163290123
Molecular FormulaC31H47N3O5
Molecular Weight541.73 g/mol
Exact Mass541.35
IUPAC Name(E)-N-[1-[2-ethoxy-5-[1-[3-(4-hydroxybutoxy)azetidin-1-yl]oxyethenyl]phenyl]-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide
SMILES[H]/N=C(CCC)/C(C)=C(\C)C(=O)NC(=C(C)CC)c1cc(C(=C)ON2CC(OCCCCO)C2)ccc1OCC
InChIInChI=1S/C31H47N3O5/c1-8-13-28(32)22(5)23(6)31(36)33-30(21(4)9-2)27-18-25(14-15-29(27)37-10-3)24(7)39-34-19-26(20-34)38-17-12-11-16-35/h14-15,18,26,32,35H,7-13,16-17,19-20H2,1-6H3,(H,33,36)/b23-22+,30-21?,32-28+
InChIKeyZSMWCWRLWFCMDF-OJSVDSKFSA-N
XLogP5.87
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.73
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[1-[2-ethoxy-5-[1-[3-(4-hydroxybutoxy)azetidin-1-yl]oxyethenyl]phenyl]-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide 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-[1-[2-ethoxy-5-[1-[3-(4-hydroxybutoxy)azetidin-1-yl]oxyethenyl]phenyl]-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide?
The IUPAC name of (E)-N-[1-[2-ethoxy-5-[1-[3-(4-hydroxybutoxy)azetidin-1-yl]oxyethenyl]phenyl]-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide (CID 163290123) is (E)-N-[1-[2-ethoxy-5-[1-[3-(4-hydroxybutoxy)azetidin-1-yl]oxyethenyl]phenyl]-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide.
What is the SMILES notation for (E)-N-[1-[2-ethoxy-5-[1-[3-(4-hydroxybutoxy)azetidin-1-yl]oxyethenyl]phenyl]-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide?
The canonical SMILES for (E)-N-[1-[2-ethoxy-5-[1-[3-(4-hydroxybutoxy)azetidin-1-yl]oxyethenyl]phenyl]-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide is [H]/N=C(CCC)/C(C)=C(\C)C(=O)NC(=C(C)CC)c1cc(C(=C)ON2CC(OCCCCO)C2)ccc1OCC.
What is the InChIKey of (E)-N-[1-[2-ethoxy-5-[1-[3-(4-hydroxybutoxy)azetidin-1-yl]oxyethenyl]phenyl]-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide?
The InChIKey is ZSMWCWRLWFCMDF-OJSVDSKFSA-N. The full InChI is InChI=1S/C31H47N3O5/c1-8-13-28(32)22(5)23(6)31(36)33-30(21(4)9-2)27-18-25(14-15-29(27)37-10-3)24(7)39-34-19-26(20-34)38-17-12-11-16-35/h14-15,18,26,32,35H,7-13,16-17,19-20H2,1-6H3,(H,33,36)/b23-22+,30-21?,32-28+.
What are the key properties of (E)-N-[1-[2-ethoxy-5-[1-[3-(4-hydroxybutoxy)azetidin-1-yl]oxyethenyl]phenyl]-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide?
(E)-N-[1-[2-ethoxy-5-[1-[3-(4-hydroxybutoxy)azetidin-1-yl]oxyethenyl]phenyl]-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide has a molecular weight of 541.73 g/mol, XLogP of 5.87, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[2-ethoxy-5-[1-[3-(4-hydroxybutoxy)azetidin-1-yl]oxyethenyl]phenyl]-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide is sourced from PubChem (CID 163290123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).