[(E)-3-phenylprop-2-enyl] 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate

C38H53N7O2 — CID 11556441

IUPAC[(E)-3-phenylprop-2-enyl] 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/C=C/c1ccccc1)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
InChIInChI=1S/C38H53N7O2/c1-4-22-43(23-5-2)24-9-10-25-44(32-38(46)47-27-11-14-33-12-7-6-8-13-33)28-34-15-17-35(18-16-34)29-45(30-36-39-19-20-40-36)31-37-41-21-26-42(37)3/h6-8,11-21,26H,4-5,9-10,22-25,27-32H2,1-3H3,(H,39,40)/b14-11+
InChIKeyQYKLNZWBLVZOJS-SDNWHVSQSA-N
MW639.89 g/mol
LogP6.31
Rot. Bonds22

About [(E)-3-phenylprop-2-enyl] 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate

[(E)-3-phenylprop-2-enyl] 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate (PubChem CID 11556441) has the molecular formula C38H53N7O2 and a molecular weight of 639.89 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate
PubChem CID11556441
Molecular FormulaC38H53N7O2
Molecular Weight639.89 g/mol
Exact Mass639.43
IUPAC Name[(E)-3-phenylprop-2-enyl] 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/C=C/c1ccccc1)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
InChIInChI=1S/C38H53N7O2/c1-4-22-43(23-5-2)24-9-10-25-44(32-38(46)47-27-11-14-33-12-7-6-8-13-33)28-34-15-17-35(18-16-34)29-45(30-36-39-19-20-40-36)31-37-41-21-26-42(37)3/h6-8,11-21,26H,4-5,9-10,22-25,27-32H2,1-3H3,(H,39,40)/b14-11+
InChIKeyQYKLNZWBLVZOJS-SDNWHVSQSA-N
XLogP6.31
TPSA82.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.89
LogP ≤ 56.31
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 [(E)-3-phenylprop-2-enyl] 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate (CID 11556441) is [(E)-3-phenylprop-2-enyl] 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 [(E)-3-phenylprop-2-enyl] 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] 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/C=C/c1ccccc1)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate?
The InChIKey is QYKLNZWBLVZOJS-SDNWHVSQSA-N. The full InChI is InChI=1S/C38H53N7O2/c1-4-22-43(23-5-2)24-9-10-25-44(32-38(46)47-27-11-14-33-12-7-6-8-13-33)28-34-15-17-35(18-16-34)29-45(30-36-39-19-20-40-36)31-37-41-21-26-42(37)3/h6-8,11-21,26H,4-5,9-10,22-25,27-32H2,1-3H3,(H,39,40)/b14-11+.
What are the key properties of [(E)-3-phenylprop-2-enyl] 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate?
[(E)-3-phenylprop-2-enyl] 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 639.89 g/mol, XLogP of 6.31, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] 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 11556441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).