butane;but-1-ene;(E)-N-[1-[2-ethoxy-5-(1-hydroxypropyl)phenyl]-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;4-[(1-methylazetidin-3-yl)amino]butan-1-ol

C41H74N4O4 — CID 163290016

IUPACbutane;but-1-ene;(E)-N-[1-[2-ethoxy-5-(1-hydroxypropyl)phenyl]-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;4-[(1-methylazetidin-3-yl)amino]butan-1-ol
SMILESC=CCC.CCCC.CN1CC(NCCCCO)C1.[H]/N=C(CCC)/C(C)=C(\C)C(=O)NC(=C(C)CC)c1cc(C(O)CC)ccc1OCC
InChIInChI=1S/C25H38N2O3.C8H18N2O.C4H10.C4H8/c1-8-12-21(26)17(6)18(7)25(29)27-24(16(5)9-2)20-15-19(22(28)10-3)13-14-23(20)30-11-4;1-10-6-8(7-10)9-4-2-3-5-11;2*1-3-4-2/h13-15,22,26,28H,8-12H2,1-7H3,(H,27,29);8-9,11H,2-7H2,1H3;3-4H2,1-2H3;3H,1,4H2,2H3/b18-17+,24-16?,26-21+;;;
InChIKeyRZPFRTXCMYSBHB-KTWJFSSRSA-N
MW687.07 g/mol
LogP8.99
Rot. Bonds18

About butane;but-1-ene;(E)-N-[1-[2-ethoxy-5-(1-hydroxypropyl)phenyl]-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;4-[(1-methylazetidin-3-yl)amino]butan-1-ol

butane;but-1-ene;(E)-N-[1-[2-ethoxy-5-(1-hydroxypropyl)phenyl]-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;4-[(1-methylazetidin-3-yl)amino]butan-1-ol (PubChem CID 163290016) has the molecular formula C41H74N4O4 and a molecular weight of 687.07 g/mol. Its IUPAC name is butane;but-1-ene;(E)-N-[1-[2-ethoxy-5-(1-hydroxypropyl)phenyl]-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;4-[(1-methylazetidin-3-yl)amino]butan-1-ol.

Molecular Properties

Compound Namebutane;but-1-ene;(E)-N-[1-[2-ethoxy-5-(1-hydroxypropyl)phenyl]-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;4-[(1-methylazetidin-3-yl)amino]butan-1-ol
PubChem CID163290016
Molecular FormulaC41H74N4O4
Molecular Weight687.07 g/mol
Exact Mass686.57
IUPAC Namebutane;but-1-ene;(E)-N-[1-[2-ethoxy-5-(1-hydroxypropyl)phenyl]-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;4-[(1-methylazetidin-3-yl)amino]butan-1-ol
SMILESC=CCC.CCCC.CN1CC(NCCCCO)C1.[H]/N=C(CCC)/C(C)=C(\C)C(=O)NC(=C(C)CC)c1cc(C(O)CC)ccc1OCC
InChIInChI=1S/C25H38N2O3.C8H18N2O.C4H10.C4H8/c1-8-12-21(26)17(6)18(7)25(29)27-24(16(5)9-2)20-15-19(22(28)10-3)13-14-23(20)30-11-4;1-10-6-8(7-10)9-4-2-3-5-11;2*1-3-4-2/h13-15,22,26,28H,8-12H2,1-7H3,(H,27,29);8-9,11H,2-7H2,1H3;3-4H2,1-2H3;3H,1,4H2,2H3/b18-17+,24-16?,26-21+;;;
InChIKeyRZPFRTXCMYSBHB-KTWJFSSRSA-N
XLogP8.99
TPSA117.91 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.07
LogP ≤ 58.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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;but-1-ene;(E)-N-[1-[2-ethoxy-5-(1-hydroxypropyl)phenyl]-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;4-[(1-methylazetidin-3-yl)amino]butan-1-ol?
The IUPAC name of butane;but-1-ene;(E)-N-[1-[2-ethoxy-5-(1-hydroxypropyl)phenyl]-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;4-[(1-methylazetidin-3-yl)amino]butan-1-ol (CID 163290016) is butane;but-1-ene;(E)-N-[1-[2-ethoxy-5-(1-hydroxypropyl)phenyl]-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;4-[(1-methylazetidin-3-yl)amino]butan-1-ol.
What is the SMILES notation for butane;but-1-ene;(E)-N-[1-[2-ethoxy-5-(1-hydroxypropyl)phenyl]-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;4-[(1-methylazetidin-3-yl)amino]butan-1-ol?
The canonical SMILES for butane;but-1-ene;(E)-N-[1-[2-ethoxy-5-(1-hydroxypropyl)phenyl]-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;4-[(1-methylazetidin-3-yl)amino]butan-1-ol is C=CCC.CCCC.CN1CC(NCCCCO)C1.[H]/N=C(CCC)/C(C)=C(\C)C(=O)NC(=C(C)CC)c1cc(C(O)CC)ccc1OCC.
What is the InChIKey of butane;but-1-ene;(E)-N-[1-[2-ethoxy-5-(1-hydroxypropyl)phenyl]-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;4-[(1-methylazetidin-3-yl)amino]butan-1-ol?
The InChIKey is RZPFRTXCMYSBHB-KTWJFSSRSA-N. The full InChI is InChI=1S/C25H38N2O3.C8H18N2O.C4H10.C4H8/c1-8-12-21(26)17(6)18(7)25(29)27-24(16(5)9-2)20-15-19(22(28)10-3)13-14-23(20)30-11-4;1-10-6-8(7-10)9-4-2-3-5-11;2*1-3-4-2/h13-15,22,26,28H,8-12H2,1-7H3,(H,27,29);8-9,11H,2-7H2,1H3;3-4H2,1-2H3;3H,1,4H2,2H3/b18-17+,24-16?,26-21+;;;.
What are the key properties of butane;but-1-ene;(E)-N-[1-[2-ethoxy-5-(1-hydroxypropyl)phenyl]-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;4-[(1-methylazetidin-3-yl)amino]butan-1-ol?
butane;but-1-ene;(E)-N-[1-[2-ethoxy-5-(1-hydroxypropyl)phenyl]-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;4-[(1-methylazetidin-3-yl)amino]butan-1-ol has a molecular weight of 687.07 g/mol, XLogP of 8.99, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butane;but-1-ene;(E)-N-[1-[2-ethoxy-5-(1-hydroxypropyl)phenyl]-2-methylbut-1-enyl]-4-imino-2,3-dimethylhept-2-enamide;4-[(1-methylazetidin-3-yl)amino]butan-1-ol is sourced from PubChem (CID 163290016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).