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

C35H56N8O3 — CID 11549112

IUPAC2-morpholin-4-ylethyl 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)OCCN1CCOCC1)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
InChIInChI=1S/C35H56N8O3/c1-4-15-40(16-5-2)17-6-7-18-42(30-35(44)46-25-22-41-20-23-45-24-21-41)26-31-8-10-32(11-9-31)27-43(28-33-36-12-13-37-33)29-34-38-14-19-39(34)3/h8-14,19H,4-7,15-18,20-30H2,1-3H3,(H,36,37)
InChIKeyORVWXMLQNSQNEA-UHFFFAOYSA-N
MW636.89 g/mol
LogP3.93
Rot. Bonds22

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

2-morpholin-4-ylethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate (PubChem CID 11549112) has the molecular formula C35H56N8O3 and a molecular weight of 636.89 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate
PubChem CID11549112
Molecular FormulaC35H56N8O3
Molecular Weight636.89 g/mol
Exact Mass636.45
IUPAC Name2-morpholin-4-ylethyl 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)OCCN1CCOCC1)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
InChIInChI=1S/C35H56N8O3/c1-4-15-40(16-5-2)17-6-7-18-42(30-35(44)46-25-22-41-20-23-45-24-21-41)26-31-8-10-32(11-9-31)27-43(28-33-36-12-13-37-33)29-34-38-14-19-39(34)3/h8-14,19H,4-7,15-18,20-30H2,1-3H3,(H,36,37)
InChIKeyORVWXMLQNSQNEA-UHFFFAOYSA-N
XLogP3.93
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.89
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-morpholin-4-ylethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate?
The IUPAC name of 2-morpholin-4-ylethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate (CID 11549112) is 2-morpholin-4-ylethyl 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 2-morpholin-4-ylethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate?
The canonical SMILES for 2-morpholin-4-ylethyl 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)OCCN1CCOCC1)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.
What is the InChIKey of 2-morpholin-4-ylethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate?
The InChIKey is ORVWXMLQNSQNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56N8O3/c1-4-15-40(16-5-2)17-6-7-18-42(30-35(44)46-25-22-41-20-23-45-24-21-41)26-31-8-10-32(11-9-31)27-43(28-33-36-12-13-37-33)29-34-38-14-19-39(34)3/h8-14,19H,4-7,15-18,20-30H2,1-3H3,(H,36,37).
What are the key properties of 2-morpholin-4-ylethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate?
2-morpholin-4-ylethyl 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 636.89 g/mol, XLogP of 3.93, 22 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 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 11549112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).