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

C29H47N7O — CID 11540752

IUPAC2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]ethanol
SMILESCCCN(CCC)CCCCN(CCO)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
InChIInChI=1S/C29H47N7O/c1-4-15-34(16-5-2)17-6-7-18-35(20-21-37)22-26-8-10-27(11-9-26)23-36(24-28-30-12-13-31-28)25-29-32-14-19-33(29)3/h8-14,19,37H,4-7,15-18,20-25H2,1-3H3,(H,30,31)
InChIKeyFEPMJQULJFFXJP-UHFFFAOYSA-N
MW509.74 g/mol
LogP4.04
Rot. Bonds19

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

2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]ethanol (PubChem CID 11540752) has the molecular formula C29H47N7O and a molecular weight of 509.74 g/mol. Its IUPAC name is 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]ethanol.

Molecular Properties

Compound Name2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]ethanol
PubChem CID11540752
Molecular FormulaC29H47N7O
Molecular Weight509.74 g/mol
Exact Mass509.38
IUPAC Name2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]ethanol
SMILESCCCN(CCC)CCCCN(CCO)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
InChIInChI=1S/C29H47N7O/c1-4-15-34(16-5-2)17-6-7-18-35(20-21-37)22-26-8-10-27(11-9-26)23-36(24-28-30-12-13-31-28)25-29-32-14-19-33(29)3/h8-14,19,37H,4-7,15-18,20-25H2,1-3H3,(H,30,31)
InChIKeyFEPMJQULJFFXJP-UHFFFAOYSA-N
XLogP4.04
TPSA76.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.74
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]ethanol 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 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]ethanol?
The IUPAC name of 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]ethanol (CID 11540752) is 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]ethanol.
What is the SMILES notation for 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]ethanol?
The canonical SMILES for 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]ethanol is CCCN(CCC)CCCCN(CCO)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.
What is the InChIKey of 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]ethanol?
The InChIKey is FEPMJQULJFFXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N7O/c1-4-15-34(16-5-2)17-6-7-18-35(20-21-37)22-26-8-10-27(11-9-26)23-36(24-28-30-12-13-31-28)25-29-32-14-19-33(29)3/h8-14,19,37H,4-7,15-18,20-25H2,1-3H3,(H,30,31).
What are the key properties of 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]ethanol?
2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]ethanol has a molecular weight of 509.74 g/mol, XLogP of 4.04, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]ethanol is sourced from PubChem (CID 11540752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).