3-[3-[3-imidazol-1-ylpropyl(methyl)amino]propanoyloxy]butyl butanoate

C18H31N3O4 — CID 23596950

IUPAC3-[3-[3-imidazol-1-ylpropyl(methyl)amino]propanoyloxy]butyl butanoate
SMILESCCCC(=O)OCCC(C)OC(=O)CCN(C)CCCn1ccnc1
InChIInChI=1S/C18H31N3O4/c1-4-6-17(22)24-14-8-16(2)25-18(23)7-12-20(3)10-5-11-21-13-9-19-15-21/h9,13,15-16H,4-8,10-12,14H2,1-3H3
InChIKeyUQJGINATMPKRCR-UHFFFAOYSA-N
MW353.46 g/mol
LogP2.26
Rot. Bonds13

About 3-[3-[3-imidazol-1-ylpropyl(methyl)amino]propanoyloxy]butyl butanoate

3-[3-[3-imidazol-1-ylpropyl(methyl)amino]propanoyloxy]butyl butanoate (PubChem CID 23596950) has the molecular formula C18H31N3O4 and a molecular weight of 353.46 g/mol. Its IUPAC name is 3-[3-[3-imidazol-1-ylpropyl(methyl)amino]propanoyloxy]butyl butanoate.

Molecular Properties

Compound Name3-[3-[3-imidazol-1-ylpropyl(methyl)amino]propanoyloxy]butyl butanoate
PubChem CID23596950
Molecular FormulaC18H31N3O4
Molecular Weight353.46 g/mol
Exact Mass353.23
IUPAC Name3-[3-[3-imidazol-1-ylpropyl(methyl)amino]propanoyloxy]butyl butanoate
SMILESCCCC(=O)OCCC(C)OC(=O)CCN(C)CCCn1ccnc1
InChIInChI=1S/C18H31N3O4/c1-4-6-17(22)24-14-8-16(2)25-18(23)7-12-20(3)10-5-11-21-13-9-19-15-21/h9,13,15-16H,4-8,10-12,14H2,1-3H3
InChIKeyUQJGINATMPKRCR-UHFFFAOYSA-N
XLogP2.26
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-[5-hydroxypentyl(methyl)amino]propanoyloxy]butyl butanoate
CID 176734629
ethane;3-pentyloctyl 8-[heptyl(3-imidazol-1-ylpropyl)amino]octanoate
CID 178033511
propyl 8-imidazol-1-yloctanoate
CID 54366798
3-[3-imidazol-1-ylpropyl(methyl)amino]propanoic acid
CID 61492835
6-[6-(4-ethyloctanoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 4-ethyloctanoate
CID 165381343
2-(2-butyloctoxycarbonyloxy)ethyl 3-[[3-[2-(2-butyloctoxycarbonyloxy)ethoxy]-3-oxopropyl]-(3-imidazol-1-ylpropyl)amino]propanoate
CID 176660853
7-[3-imidazol-1-ylpropyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 167712122
7-[(8-heptoxy-8-oxooctyl)-(3-imidazol-1-ylpropyl)amino]heptyl 2-octyldecanoate
CID 169079667
1-[3-imidazol-1-ylpropyl(methyl)amino]propan-2-ol
CID 62334128
1-imidazol-1-ylpropan-2-yl docosanoate
CID 69025225
CID 176660867
CID 176660867
ethyl (2S)-8-imidazol-1-yl-2-methyloctanoate
CID 70551374

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-imidazol-1-ylpropyl(methyl)amino]propanoyloxy]butyl butanoate?
The IUPAC name of 3-[3-[3-imidazol-1-ylpropyl(methyl)amino]propanoyloxy]butyl butanoate (CID 23596950) is 3-[3-[3-imidazol-1-ylpropyl(methyl)amino]propanoyloxy]butyl butanoate.
What is the SMILES notation for 3-[3-[3-imidazol-1-ylpropyl(methyl)amino]propanoyloxy]butyl butanoate?
The canonical SMILES for 3-[3-[3-imidazol-1-ylpropyl(methyl)amino]propanoyloxy]butyl butanoate is CCCC(=O)OCCC(C)OC(=O)CCN(C)CCCn1ccnc1.
What is the InChIKey of 3-[3-[3-imidazol-1-ylpropyl(methyl)amino]propanoyloxy]butyl butanoate?
The InChIKey is UQJGINATMPKRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O4/c1-4-6-17(22)24-14-8-16(2)25-18(23)7-12-20(3)10-5-11-21-13-9-19-15-21/h9,13,15-16H,4-8,10-12,14H2,1-3H3.
What are the key properties of 3-[3-[3-imidazol-1-ylpropyl(methyl)amino]propanoyloxy]butyl butanoate?
3-[3-[3-imidazol-1-ylpropyl(methyl)amino]propanoyloxy]butyl butanoate has a molecular weight of 353.46 g/mol, XLogP of 2.26, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-imidazol-1-ylpropyl(methyl)amino]propanoyloxy]butyl butanoate is sourced from PubChem (CID 23596950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).