2-methoxyethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate

C32H51N7O3 — CID 11577844

IUPAC2-methoxyethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate
SMILESCCCN(CCC)CCCCN(CC(=O)OCCOC)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
InChIInChI=1S/C32H51N7O3/c1-5-16-37(17-6-2)18-7-8-19-38(27-32(40)42-22-21-41-4)23-28-9-11-29(12-10-28)24-39(25-30-33-13-14-34-30)26-31-35-15-20-36(31)3/h9-15,20H,5-8,16-19,21-27H2,1-4H3,(H,33,34)
InChIKeyZDWVYFQGXQMYTM-UHFFFAOYSA-N
MW581.81 g/mol
LogP4.24
Rot. Bonds22

About 2-methoxyethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate

2-methoxyethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate (PubChem CID 11577844) has the molecular formula C32H51N7O3 and a molecular weight of 581.81 g/mol. Its IUPAC name is 2-methoxyethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate.

Molecular Properties

Compound Name2-methoxyethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate
PubChem CID11577844
Molecular FormulaC32H51N7O3
Molecular Weight581.81 g/mol
Exact Mass581.41
IUPAC Name2-methoxyethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate
SMILESCCCN(CCC)CCCCN(CC(=O)OCCOC)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
InChIInChI=1S/C32H51N7O3/c1-5-16-37(17-6-2)18-7-8-19-38(27-32(40)42-22-21-41-4)23-28-9-11-29(12-10-28)24-39(25-30-33-13-14-34-30)26-31-35-15-20-36(31)3/h9-15,20H,5-8,16-19,21-27H2,1-4H3,(H,33,34)
InChIKeyZDWVYFQGXQMYTM-UHFFFAOYSA-N
XLogP4.24
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.81
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate?
The IUPAC name of 2-methoxyethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate (CID 11577844) is 2-methoxyethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate.
What is the SMILES notation for 2-methoxyethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate?
The canonical SMILES for 2-methoxyethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate is CCCN(CCC)CCCCN(CC(=O)OCCOC)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.
What is the InChIKey of 2-methoxyethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate?
The InChIKey is ZDWVYFQGXQMYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51N7O3/c1-5-16-37(17-6-2)18-7-8-19-38(27-32(40)42-22-21-41-4)23-28-9-11-29(12-10-28)24-39(25-30-33-13-14-34-30)26-31-35-15-20-36(31)3/h9-15,20H,5-8,16-19,21-27H2,1-4H3,(H,33,34).
What are the key properties of 2-methoxyethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate?
2-methoxyethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate has a molecular weight of 581.81 g/mol, XLogP of 4.24, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate is sourced from PubChem (CID 11577844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).