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

C36H51N7O2 — CID 67103677

IUPACbenzyl 2-[4-(dipropylamino)butyl-[[2-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate
SMILESCCCN(CCC)CCCCN(CC(=O)OCc1ccccc1)Cc1ccccc1CN(Cc1ncc[nH]1)Cc1nccn1C
InChIInChI=1S/C36H51N7O2/c1-4-20-41(21-5-2)22-11-12-23-42(29-36(44)45-30-31-13-7-6-8-14-31)25-32-15-9-10-16-33(32)26-43(27-34-37-17-18-38-34)28-35-39-19-24-40(35)3/h6-10,13-19,24H,4-5,11-12,20-23,25-30H2,1-3H3,(H,37,38)
InChIKeyZVWYFZYGUUZKJW-UHFFFAOYSA-N
MW613.85 g/mol
LogP5.79
Rot. Bonds21

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

benzyl 2-[4-(dipropylamino)butyl-[[2-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate (PubChem CID 67103677) has the molecular formula C36H51N7O2 and a molecular weight of 613.85 g/mol. Its IUPAC name is benzyl 2-[4-(dipropylamino)butyl-[[2-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-(dipropylamino)butyl-[[2-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate
PubChem CID67103677
Molecular FormulaC36H51N7O2
Molecular Weight613.85 g/mol
Exact Mass613.41
IUPAC Namebenzyl 2-[4-(dipropylamino)butyl-[[2-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate
SMILESCCCN(CCC)CCCCN(CC(=O)OCc1ccccc1)Cc1ccccc1CN(Cc1ncc[nH]1)Cc1nccn1C
InChIInChI=1S/C36H51N7O2/c1-4-20-41(21-5-2)22-11-12-23-42(29-36(44)45-30-31-13-7-6-8-14-31)25-32-15-9-10-16-33(32)26-43(27-34-37-17-18-38-34)28-35-39-19-24-40(35)3/h6-10,13-19,24H,4-5,11-12,20-23,25-30H2,1-3H3,(H,37,38)
InChIKeyZVWYFZYGUUZKJW-UHFFFAOYSA-N
XLogP5.79
TPSA82.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.85
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 benzyl 2-[4-(dipropylamino)butyl-[[2-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate?
The IUPAC name of benzyl 2-[4-(dipropylamino)butyl-[[2-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate (CID 67103677) is benzyl 2-[4-(dipropylamino)butyl-[[2-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate.
What is the SMILES notation for benzyl 2-[4-(dipropylamino)butyl-[[2-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate?
The canonical SMILES for benzyl 2-[4-(dipropylamino)butyl-[[2-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate is CCCN(CCC)CCCCN(CC(=O)OCc1ccccc1)Cc1ccccc1CN(Cc1ncc[nH]1)Cc1nccn1C.
What is the InChIKey of benzyl 2-[4-(dipropylamino)butyl-[[2-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate?
The InChIKey is ZVWYFZYGUUZKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N7O2/c1-4-20-41(21-5-2)22-11-12-23-42(29-36(44)45-30-31-13-7-6-8-14-31)25-32-15-9-10-16-33(32)26-43(27-34-37-17-18-38-34)28-35-39-19-24-40(35)3/h6-10,13-19,24H,4-5,11-12,20-23,25-30H2,1-3H3,(H,37,38).
What are the key properties of benzyl 2-[4-(dipropylamino)butyl-[[2-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate?
benzyl 2-[4-(dipropylamino)butyl-[[2-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate has a molecular weight of 613.85 g/mol, XLogP of 5.79, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-(dipropylamino)butyl-[[2-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate is sourced from PubChem (CID 67103677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).