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

C30H47N7O2 — CID 11526689

IUPACmethyl 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)OC)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
InChIInChI=1S/C30H47N7O2/c1-5-16-35(17-6-2)18-7-8-19-36(25-30(38)39-4)21-26-9-11-27(12-10-26)22-37(23-28-31-13-14-32-28)24-29-33-15-20-34(29)3/h9-15,20H,5-8,16-19,21-25H2,1-4H3,(H,31,32)
InChIKeyLRSXEVFKJHOWBR-UHFFFAOYSA-N
MW537.75 g/mol
LogP4.22
Rot. Bonds19

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

methyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate (PubChem CID 11526689) has the molecular formula C30H47N7O2 and a molecular weight of 537.75 g/mol. Its IUPAC name is methyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate
PubChem CID11526689
Molecular FormulaC30H47N7O2
Molecular Weight537.75 g/mol
Exact Mass537.38
IUPAC Namemethyl 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)OC)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
InChIInChI=1S/C30H47N7O2/c1-5-16-35(17-6-2)18-7-8-19-36(25-30(38)39-4)21-26-9-11-27(12-10-26)22-37(23-28-31-13-14-32-28)24-29-33-15-20-34(29)3/h9-15,20H,5-8,16-19,21-25H2,1-4H3,(H,31,32)
InChIKeyLRSXEVFKJHOWBR-UHFFFAOYSA-N
XLogP4.22
TPSA82.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.75
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate?
The IUPAC name of methyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate (CID 11526689) is methyl 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 methyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate?
The canonical SMILES for methyl 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)OC)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.
What is the InChIKey of methyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate?
The InChIKey is LRSXEVFKJHOWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N7O2/c1-5-16-35(17-6-2)18-7-8-19-36(25-30(38)39-4)21-26-9-11-27(12-10-26)22-37(23-28-31-13-14-32-28)24-29-33-15-20-34(29)3/h9-15,20H,5-8,16-19,21-25H2,1-4H3,(H,31,32).
What are the key properties of methyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate?
methyl 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 537.75 g/mol, XLogP of 4.22, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 11526689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).