N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-[[2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-(furan-2-yl)ethenyl]-5-oxoimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxamide

C37H50ClN5O6 — CID 139476364

IUPACN-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-[[2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-(furan-2-yl)ethenyl]-5-oxoimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxamide
SMILESCN(C)c1ccc(/C=C2\N=C(/C=C/c3ccco3)N(CC(=O)NC3CCC(C(=O)NCCOCCOCCCCCCCl)CC3)C2=O)cc1
InChIInChI=1S/C37H50ClN5O6/c1-42(2)31-15-9-28(10-16-31)26-33-37(46)43(34(41-33)18-17-32-8-7-22-49-32)27-35(44)40-30-13-11-29(12-14-30)36(45)39-20-23-48-25-24-47-21-6-4-3-5-19-38/h7-10,15-18,22,26,29-30H,3-6,11-14,19-21,23-25,27H2,1-2H3,(H,39,45)(H,40,44)/b18-17+,33-26-
InChIKeyALXNMDGQXMZSEH-PSCCEXJMSA-N
MW696.29 g/mol
LogP5.26
Rot. Bonds20

About N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-[[2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-(furan-2-yl)ethenyl]-5-oxoimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxamide

N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-[[2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-(furan-2-yl)ethenyl]-5-oxoimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxamide (PubChem CID 139476364) has the molecular formula C37H50ClN5O6 and a molecular weight of 696.29 g/mol. Its IUPAC name is N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-[[2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-(furan-2-yl)ethenyl]-5-oxoimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-[[2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-(furan-2-yl)ethenyl]-5-oxoimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxamide
PubChem CID139476364
Molecular FormulaC37H50ClN5O6
Molecular Weight696.29 g/mol
Exact Mass695.34
IUPAC NameN-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-[[2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-(furan-2-yl)ethenyl]-5-oxoimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxamide
SMILESCN(C)c1ccc(/C=C2\N=C(/C=C/c3ccco3)N(CC(=O)NC3CCC(C(=O)NCCOCCOCCCCCCCl)CC3)C2=O)cc1
InChIInChI=1S/C37H50ClN5O6/c1-42(2)31-15-9-28(10-16-31)26-33-37(46)43(34(41-33)18-17-32-8-7-22-49-32)27-35(44)40-30-13-11-29(12-14-30)36(45)39-20-23-48-25-24-47-21-6-4-3-5-19-38/h7-10,15-18,22,26,29-30H,3-6,11-14,19-21,23-25,27H2,1-2H3,(H,39,45)(H,40,44)/b18-17+,33-26-
InChIKeyALXNMDGQXMZSEH-PSCCEXJMSA-N
XLogP5.26
TPSA125.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.29
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-[[2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-(furan-2-yl)ethenyl]-5-oxoimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxamide?
The IUPAC name of N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-[[2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-(furan-2-yl)ethenyl]-5-oxoimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxamide (CID 139476364) is N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-[[2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-(furan-2-yl)ethenyl]-5-oxoimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-[[2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-(furan-2-yl)ethenyl]-5-oxoimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-[[2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-(furan-2-yl)ethenyl]-5-oxoimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxamide is CN(C)c1ccc(/C=C2\N=C(/C=C/c3ccco3)N(CC(=O)NC3CCC(C(=O)NCCOCCOCCCCCCCl)CC3)C2=O)cc1.
What is the InChIKey of N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-[[2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-(furan-2-yl)ethenyl]-5-oxoimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxamide?
The InChIKey is ALXNMDGQXMZSEH-PSCCEXJMSA-N. The full InChI is InChI=1S/C37H50ClN5O6/c1-42(2)31-15-9-28(10-16-31)26-33-37(46)43(34(41-33)18-17-32-8-7-22-49-32)27-35(44)40-30-13-11-29(12-14-30)36(45)39-20-23-48-25-24-47-21-6-4-3-5-19-38/h7-10,15-18,22,26,29-30H,3-6,11-14,19-21,23-25,27H2,1-2H3,(H,39,45)(H,40,44)/b18-17+,33-26-.
What are the key properties of N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-[[2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-(furan-2-yl)ethenyl]-5-oxoimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxamide?
N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-[[2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-(furan-2-yl)ethenyl]-5-oxoimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxamide has a molecular weight of 696.29 g/mol, XLogP of 5.26, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-[[2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-(furan-2-yl)ethenyl]-5-oxoimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 139476364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).