butane;(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

C39H67N3O5 — CID 163290122

IUPACbutane;(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
SMILESCCCC.CCCC.[H]/N=C(CCC)/C(C)=C(\C)C(=O)NC(=C(C)CC)c1cc(C(=C)ON2CC(OCCCCO)C2)ccc1OCC
InChIInChI=1S/C31H47N3O5.2C4H10/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;2*1-3-4-2/h14-15,18,26,32,35H,7-13,16-17,19-20H2,1-6H3,(H,33,36);2*3-4H2,1-2H3/b23-22+,30-21?,32-28+;;
InChIKeyGJWQSFFFDCTFAW-VVQVYSEZSA-N
MW657.98 g/mol
LogP9.49
Rot. Bonds19

About butane;(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

butane;(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 163290122) has the molecular formula C39H67N3O5 and a molecular weight of 657.98 g/mol. Its IUPAC name is butane;(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 Namebutane;(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 CID163290122
Molecular FormulaC39H67N3O5
Molecular Weight657.98 g/mol
Exact Mass657.51
IUPAC Namebutane;(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
SMILESCCCC.CCCC.[H]/N=C(CCC)/C(C)=C(\C)C(=O)NC(=C(C)CC)c1cc(C(=C)ON2CC(OCCCCO)C2)ccc1OCC
InChIInChI=1S/C31H47N3O5.2C4H10/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;2*1-3-4-2/h14-15,18,26,32,35H,7-13,16-17,19-20H2,1-6H3,(H,33,36);2*3-4H2,1-2H3/b23-22+,30-21?,32-28+;;
InChIKeyGJWQSFFFDCTFAW-VVQVYSEZSA-N
XLogP9.49
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.98
LogP ≤ 59.49
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'}

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Frequently Asked Questions

What is the IUPAC name of butane;(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 butane;(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 163290122) is butane;(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 butane;(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 butane;(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 CCCC.CCCC.[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 butane;(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 GJWQSFFFDCTFAW-VVQVYSEZSA-N. The full InChI is InChI=1S/C31H47N3O5.2C4H10/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;2*1-3-4-2/h14-15,18,26,32,35H,7-13,16-17,19-20H2,1-6H3,(H,33,36);2*3-4H2,1-2H3/b23-22+,30-21?,32-28+;;.
What are the key properties of butane;(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?
butane;(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 657.98 g/mol, XLogP of 9.49, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(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 163290122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).