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

C29H45N7O2 — CID 11533761

IUPACmethyl 2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]acetate
SMILESCCCN(CCC)CCCCN(CC(=O)OC)Cc1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1
InChIInChI=1S/C29H45N7O2/c1-4-16-34(17-5-2)18-6-7-19-35(24-29(37)38-3)20-25-8-10-26(11-9-25)21-36(22-27-30-12-13-31-27)23-28-32-14-15-33-28/h8-15H,4-7,16-24H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyLEENMRYNSJIWII-UHFFFAOYSA-N
MW523.73 g/mol
LogP4.21
Rot. Bonds19

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

methyl 2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]acetate (PubChem CID 11533761) has the molecular formula C29H45N7O2 and a molecular weight of 523.73 g/mol. Its IUPAC name is methyl 2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]acetate
PubChem CID11533761
Molecular FormulaC29H45N7O2
Molecular Weight523.73 g/mol
Exact Mass523.36
IUPAC Namemethyl 2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]acetate
SMILESCCCN(CCC)CCCCN(CC(=O)OC)Cc1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1
InChIInChI=1S/C29H45N7O2/c1-4-16-34(17-5-2)18-6-7-19-35(24-29(37)38-3)20-25-8-10-26(11-9-25)21-36(22-27-30-12-13-31-27)23-28-32-14-15-33-28/h8-15H,4-7,16-24H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyLEENMRYNSJIWII-UHFFFAOYSA-N
XLogP4.21
TPSA93.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.73
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 methyl 2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]acetate (CID 11533761) is methyl 2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]acetate is CCCN(CCC)CCCCN(CC(=O)OC)Cc1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1.
What is the InChIKey of methyl 2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]acetate?
The InChIKey is LEENMRYNSJIWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N7O2/c1-4-16-34(17-5-2)18-6-7-19-35(24-29(37)38-3)20-25-8-10-26(11-9-25)21-36(22-27-30-12-13-31-27)23-28-32-14-15-33-28/h8-15H,4-7,16-24H2,1-3H3,(H,30,31)(H,32,33).
What are the key properties of methyl 2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]acetate?
methyl 2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]acetate has a molecular weight of 523.73 g/mol, XLogP of 4.21, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]acetate is sourced from PubChem (CID 11533761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).