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

C31H49N7O2 — CID 11649703

IUPACethyl 2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]acetate
SMILESCCCN(CCC)CCCCN(C)C(C(=O)OCC)c1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
InChIInChI=1S/C31H49N7O2/c1-6-18-37(19-7-2)21-10-9-20-36(5)30(31(39)40-8-3)27-13-11-26(12-14-27)23-38(24-28-32-15-16-33-28)25-29-34-17-22-35(29)4/h11-17,22,30H,6-10,18-21,23-25H2,1-5H3,(H,32,33)
InChIKeySTDVYDQYCVEPPL-UHFFFAOYSA-N
MW551.78 g/mol
LogP4.78
Rot. Bonds19

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

ethyl 2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]acetate (PubChem CID 11649703) has the molecular formula C31H49N7O2 and a molecular weight of 551.78 g/mol. Its IUPAC name is ethyl 2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]acetate
PubChem CID11649703
Molecular FormulaC31H49N7O2
Molecular Weight551.78 g/mol
Exact Mass551.39
IUPAC Nameethyl 2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]acetate
SMILESCCCN(CCC)CCCCN(C)C(C(=O)OCC)c1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
InChIInChI=1S/C31H49N7O2/c1-6-18-37(19-7-2)21-10-9-20-36(5)30(31(39)40-8-3)27-13-11-26(12-14-27)23-38(24-28-32-15-16-33-28)25-29-34-17-22-35(29)4/h11-17,22,30H,6-10,18-21,23-25H2,1-5H3,(H,32,33)
InChIKeySTDVYDQYCVEPPL-UHFFFAOYSA-N
XLogP4.78
TPSA82.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.78
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]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 ethyl 2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]acetate (CID 11649703) is ethyl 2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]acetate is CCCN(CCC)CCCCN(C)C(C(=O)OCC)c1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.
What is the InChIKey of ethyl 2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]acetate?
The InChIKey is STDVYDQYCVEPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N7O2/c1-6-18-37(19-7-2)21-10-9-20-36(5)30(31(39)40-8-3)27-13-11-26(12-14-27)23-38(24-28-32-15-16-33-28)25-29-34-17-22-35(29)4/h11-17,22,30H,6-10,18-21,23-25H2,1-5H3,(H,32,33).
What are the key properties of ethyl 2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]acetate?
ethyl 2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]acetate has a molecular weight of 551.78 g/mol, XLogP of 4.78, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 11649703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).