heptyl 2-[[[4-[2-[4-[(dipropylamino)methyl]phenyl]acetyl]phenyl]methyl-[[1-(2-hexoxyacetyl)imidazol-2-yl]methyl]amino]methyl]imidazole-1-carboxylate

C46H66N6O5 — CID 58154884

IUPACheptyl 2-[[[4-[2-[4-[(dipropylamino)methyl]phenyl]acetyl]phenyl]methyl-[[1-(2-hexoxyacetyl)imidazol-2-yl]methyl]amino]methyl]imidazole-1-carboxylate
SMILESCCCCCCCOC(=O)n1ccnc1CN(Cc1ccc(C(=O)Cc2ccc(CN(CCC)CCC)cc2)cc1)Cc1nccn1C(=O)COCCCCCC
InChIInChI=1S/C46H66N6O5/c1-5-9-11-13-15-31-57-46(55)52-29-25-48-44(52)36-50(35-43-47-24-28-51(43)45(54)37-56-30-14-12-10-6-2)34-40-20-22-41(23-21-40)42(53)32-38-16-18-39(19-17-38)33-49(26-7-3)27-8-4/h16-25,28-29H,5-15,26-27,30-37H2,1-4H3
InChIKeyQUZMATDKBXEWPO-UHFFFAOYSA-N
MW783.07 g/mol
LogP9.52
Rot. Bonds28

About heptyl 2-[[[4-[2-[4-[(dipropylamino)methyl]phenyl]acetyl]phenyl]methyl-[[1-(2-hexoxyacetyl)imidazol-2-yl]methyl]amino]methyl]imidazole-1-carboxylate

heptyl 2-[[[4-[2-[4-[(dipropylamino)methyl]phenyl]acetyl]phenyl]methyl-[[1-(2-hexoxyacetyl)imidazol-2-yl]methyl]amino]methyl]imidazole-1-carboxylate (PubChem CID 58154884) has the molecular formula C46H66N6O5 and a molecular weight of 783.07 g/mol. Its IUPAC name is heptyl 2-[[[4-[2-[4-[(dipropylamino)methyl]phenyl]acetyl]phenyl]methyl-[[1-(2-hexoxyacetyl)imidazol-2-yl]methyl]amino]methyl]imidazole-1-carboxylate.

Molecular Properties

Compound Nameheptyl 2-[[[4-[2-[4-[(dipropylamino)methyl]phenyl]acetyl]phenyl]methyl-[[1-(2-hexoxyacetyl)imidazol-2-yl]methyl]amino]methyl]imidazole-1-carboxylate
PubChem CID58154884
Molecular FormulaC46H66N6O5
Molecular Weight783.07 g/mol
Exact Mass782.51
IUPAC Nameheptyl 2-[[[4-[2-[4-[(dipropylamino)methyl]phenyl]acetyl]phenyl]methyl-[[1-(2-hexoxyacetyl)imidazol-2-yl]methyl]amino]methyl]imidazole-1-carboxylate
SMILESCCCCCCCOC(=O)n1ccnc1CN(Cc1ccc(C(=O)Cc2ccc(CN(CCC)CCC)cc2)cc1)Cc1nccn1C(=O)COCCCCCC
InChIInChI=1S/C46H66N6O5/c1-5-9-11-13-15-31-57-46(55)52-29-25-48-44(52)36-50(35-43-47-24-28-51(43)45(54)37-56-30-14-12-10-6-2)34-40-20-22-41(23-21-40)42(53)32-38-16-18-39(19-17-38)33-49(26-7-3)27-8-4/h16-25,28-29H,5-15,26-27,30-37H2,1-4H3
InChIKeyQUZMATDKBXEWPO-UHFFFAOYSA-N
XLogP9.52
TPSA111.79 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.07
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze heptyl 2-[[[4-[2-[4-[(dipropylamino)methyl]phenyl]acetyl]phenyl]methyl-[[1-(2-hexoxyacetyl)imidazol-2-yl]methyl]amino]methyl]imidazole-1-carboxylate with MolForge

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Related Compounds

ethyl 2-[[[4-[2-[4-[(dipropylamino)methyl]phenyl]acetyl]phenyl]methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]imidazole-1-carboxylate
CID 58154949
1-[4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-2-[4-[(dipropylamino)methyl]phenyl]ethanone
CID 58154929
butyl 2-ethylimidazole-1-carboxylate
CID 154015301
1-(4-ethylphenyl)-2-heptoxyethanone
CID 43800138
butyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate
CID 11534460
methyl 2-[[4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]acetate
CID 67103541
4-[(dipropylamino)methyl]benzoyl chloride
CID 15662524
2-heptoxy-1-(4-methylphenyl)ethanone
CID 43800117
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
N-[4-[(dipropylamino)methyl]phenyl]-4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzamide
CID 11950262
4-(2-hexoxyacetyl)benzonitrile
CID 43800645
6-[benzyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate
CID 168891946

Frequently Asked Questions

What is the IUPAC name of heptyl 2-[[[4-[2-[4-[(dipropylamino)methyl]phenyl]acetyl]phenyl]methyl-[[1-(2-hexoxyacetyl)imidazol-2-yl]methyl]amino]methyl]imidazole-1-carboxylate?
The IUPAC name of heptyl 2-[[[4-[2-[4-[(dipropylamino)methyl]phenyl]acetyl]phenyl]methyl-[[1-(2-hexoxyacetyl)imidazol-2-yl]methyl]amino]methyl]imidazole-1-carboxylate (CID 58154884) is heptyl 2-[[[4-[2-[4-[(dipropylamino)methyl]phenyl]acetyl]phenyl]methyl-[[1-(2-hexoxyacetyl)imidazol-2-yl]methyl]amino]methyl]imidazole-1-carboxylate.
What is the SMILES notation for heptyl 2-[[[4-[2-[4-[(dipropylamino)methyl]phenyl]acetyl]phenyl]methyl-[[1-(2-hexoxyacetyl)imidazol-2-yl]methyl]amino]methyl]imidazole-1-carboxylate?
The canonical SMILES for heptyl 2-[[[4-[2-[4-[(dipropylamino)methyl]phenyl]acetyl]phenyl]methyl-[[1-(2-hexoxyacetyl)imidazol-2-yl]methyl]amino]methyl]imidazole-1-carboxylate is CCCCCCCOC(=O)n1ccnc1CN(Cc1ccc(C(=O)Cc2ccc(CN(CCC)CCC)cc2)cc1)Cc1nccn1C(=O)COCCCCCC.
What is the InChIKey of heptyl 2-[[[4-[2-[4-[(dipropylamino)methyl]phenyl]acetyl]phenyl]methyl-[[1-(2-hexoxyacetyl)imidazol-2-yl]methyl]amino]methyl]imidazole-1-carboxylate?
The InChIKey is QUZMATDKBXEWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H66N6O5/c1-5-9-11-13-15-31-57-46(55)52-29-25-48-44(52)36-50(35-43-47-24-28-51(43)45(54)37-56-30-14-12-10-6-2)34-40-20-22-41(23-21-40)42(53)32-38-16-18-39(19-17-38)33-49(26-7-3)27-8-4/h16-25,28-29H,5-15,26-27,30-37H2,1-4H3.
What are the key properties of heptyl 2-[[[4-[2-[4-[(dipropylamino)methyl]phenyl]acetyl]phenyl]methyl-[[1-(2-hexoxyacetyl)imidazol-2-yl]methyl]amino]methyl]imidazole-1-carboxylate?
heptyl 2-[[[4-[2-[4-[(dipropylamino)methyl]phenyl]acetyl]phenyl]methyl-[[1-(2-hexoxyacetyl)imidazol-2-yl]methyl]amino]methyl]imidazole-1-carboxylate has a molecular weight of 783.07 g/mol, XLogP of 9.52, 28 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[[[4-[2-[4-[(dipropylamino)methyl]phenyl]acetyl]phenyl]methyl-[[1-(2-hexoxyacetyl)imidazol-2-yl]methyl]amino]methyl]imidazole-1-carboxylate is sourced from PubChem (CID 58154884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).