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

C27H45N5O2 — CID 67315101

IUPAC2-[4-(dipropylamino)butyl-[[4-[[1-(1H-imidazol-2-yl)ethylamino]methyl]phenyl]methyl]amino]ethyl acetate
SMILESCCCN(CCC)CCCCN(CCOC(C)=O)Cc1ccc(CNC(C)c2ncc[nH]2)cc1
InChIInChI=1S/C27H45N5O2/c1-5-15-31(16-6-2)17-7-8-18-32(19-20-34-24(4)33)22-26-11-9-25(10-12-26)21-30-23(3)27-28-13-14-29-27/h9-14,23,30H,5-8,15-22H2,1-4H3,(H,28,29)
InChIKeyYPUYSZQQTLDTHR-UHFFFAOYSA-N
MW471.69 g/mol
LogP4.53
Rot. Bonds18

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

2-[4-(dipropylamino)butyl-[[4-[[1-(1H-imidazol-2-yl)ethylamino]methyl]phenyl]methyl]amino]ethyl acetate (PubChem CID 67315101) has the molecular formula C27H45N5O2 and a molecular weight of 471.69 g/mol. Its IUPAC name is 2-[4-(dipropylamino)butyl-[[4-[[1-(1H-imidazol-2-yl)ethylamino]methyl]phenyl]methyl]amino]ethyl acetate.

Molecular Properties

Compound Name2-[4-(dipropylamino)butyl-[[4-[[1-(1H-imidazol-2-yl)ethylamino]methyl]phenyl]methyl]amino]ethyl acetate
PubChem CID67315101
Molecular FormulaC27H45N5O2
Molecular Weight471.69 g/mol
Exact Mass471.36
IUPAC Name2-[4-(dipropylamino)butyl-[[4-[[1-(1H-imidazol-2-yl)ethylamino]methyl]phenyl]methyl]amino]ethyl acetate
SMILESCCCN(CCC)CCCCN(CCOC(C)=O)Cc1ccc(CNC(C)c2ncc[nH]2)cc1
InChIInChI=1S/C27H45N5O2/c1-5-15-31(16-6-2)17-7-8-18-32(19-20-34-24(4)33)22-26-11-9-25(10-12-26)21-30-23(3)27-28-13-14-29-27/h9-14,23,30H,5-8,15-22H2,1-4H3,(H,28,29)
InChIKeyYPUYSZQQTLDTHR-UHFFFAOYSA-N
XLogP4.53
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.69
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[4-(dipropylamino)butyl-[[4-[[1-(1H-imidazol-2-yl)ethylamino]methyl]phenyl]methyl]amino]ethyl acetate?
The IUPAC name of 2-[4-(dipropylamino)butyl-[[4-[[1-(1H-imidazol-2-yl)ethylamino]methyl]phenyl]methyl]amino]ethyl acetate (CID 67315101) is 2-[4-(dipropylamino)butyl-[[4-[[1-(1H-imidazol-2-yl)ethylamino]methyl]phenyl]methyl]amino]ethyl acetate.
What is the SMILES notation for 2-[4-(dipropylamino)butyl-[[4-[[1-(1H-imidazol-2-yl)ethylamino]methyl]phenyl]methyl]amino]ethyl acetate?
The canonical SMILES for 2-[4-(dipropylamino)butyl-[[4-[[1-(1H-imidazol-2-yl)ethylamino]methyl]phenyl]methyl]amino]ethyl acetate is CCCN(CCC)CCCCN(CCOC(C)=O)Cc1ccc(CNC(C)c2ncc[nH]2)cc1.
What is the InChIKey of 2-[4-(dipropylamino)butyl-[[4-[[1-(1H-imidazol-2-yl)ethylamino]methyl]phenyl]methyl]amino]ethyl acetate?
The InChIKey is YPUYSZQQTLDTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N5O2/c1-5-15-31(16-6-2)17-7-8-18-32(19-20-34-24(4)33)22-26-11-9-25(10-12-26)21-30-23(3)27-28-13-14-29-27/h9-14,23,30H,5-8,15-22H2,1-4H3,(H,28,29).
What are the key properties of 2-[4-(dipropylamino)butyl-[[4-[[1-(1H-imidazol-2-yl)ethylamino]methyl]phenyl]methyl]amino]ethyl acetate?
2-[4-(dipropylamino)butyl-[[4-[[1-(1H-imidazol-2-yl)ethylamino]methyl]phenyl]methyl]amino]ethyl acetate has a molecular weight of 471.69 g/mol, XLogP of 4.53, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dipropylamino)butyl-[[4-[[1-(1H-imidazol-2-yl)ethylamino]methyl]phenyl]methyl]amino]ethyl acetate is sourced from PubChem (CID 67315101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).