3-(4-cyano-1,4-azaborepan-1-yl)propyl 3,4,5-trimethoxybenzoate

C19H27BN2O5 — CID 170609268

IUPAC3-(4-cyano-1,4-azaborepan-1-yl)propyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCCCN2CCCB(C#N)CC2)cc(OC)c1OC
InChIInChI=1S/C19H27BN2O5/c1-24-16-12-15(13-17(25-2)18(16)26-3)19(23)27-11-5-9-22-8-4-6-20(14-21)7-10-22/h12-13H,4-11H2,1-3H3
InChIKeyPTVXXXFVBRQYDO-UHFFFAOYSA-N
MW374.25 g/mol
LogP2.52
Rot. Bonds8

About 3-(4-cyano-1,4-azaborepan-1-yl)propyl 3,4,5-trimethoxybenzoate

3-(4-cyano-1,4-azaborepan-1-yl)propyl 3,4,5-trimethoxybenzoate (PubChem CID 170609268) has the molecular formula C19H27BN2O5 and a molecular weight of 374.25 g/mol. Its IUPAC name is 3-(4-cyano-1,4-azaborepan-1-yl)propyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name3-(4-cyano-1,4-azaborepan-1-yl)propyl 3,4,5-trimethoxybenzoate
PubChem CID170609268
Molecular FormulaC19H27BN2O5
Molecular Weight374.25 g/mol
Exact Mass374.20
IUPAC Name3-(4-cyano-1,4-azaborepan-1-yl)propyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCCCN2CCCB(C#N)CC2)cc(OC)c1OC
InChIInChI=1S/C19H27BN2O5/c1-24-16-12-15(13-17(25-2)18(16)26-3)19(23)27-11-5-9-22-8-4-6-20(14-21)7-10-22/h12-13H,4-11H2,1-3H3
InChIKeyPTVXXXFVBRQYDO-UHFFFAOYSA-N
XLogP2.52
TPSA81.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-pyrrolidin-1-ylpropyl 3,4,5-trimethoxybenzoate
CID 50896895
3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 3-formyl-4,5-dimethoxybenzoate
CID 20600681
3-[3-[(3,4,5-trimethoxybenzoyl)oxymethyl]piperidin-1-yl]propyl 3,4,5-trimethoxybenzoate
CID 110185187
3-(4-benzoyl-1,4-diazepan-1-yl)propyl 3,4,5-trimethoxybenzoate
CID 50944048
3-[4-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]piperazin-1-yl]propyl 3,4,5-trimethoxybenzoate
CID 11570830
3-(4-pyridin-2-ylpiperazin-1-yl)propyl 3,4,5-trimethoxybenzoate;dihydrochloride
CID 13098063
4-[3,3-dimethyl-4-[4-(3,4,5-trimethoxybenzoyl)oxybutyl]piperazin-1-yl]butyl 3,4,5-trimethoxybenzoate
CID 56589395
cyanomethyl 3,4,5-trimethoxybenzoate
CID 2681800
2-hydroxy-2-oxoacetate;3-[4-(1-hydroxy-1-phenylpropan-2-yl)piperazin-4-ium-1-yl]propyl 3,4,5-trimethoxybenzoate
CID 110184847
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
octyl 3,4,5-trimethoxybenzoate
CID 54343365
[(2S)-1-pyrrolidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate
CID 937091

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-1,4-azaborepan-1-yl)propyl 3,4,5-trimethoxybenzoate?
The IUPAC name of 3-(4-cyano-1,4-azaborepan-1-yl)propyl 3,4,5-trimethoxybenzoate (CID 170609268) is 3-(4-cyano-1,4-azaborepan-1-yl)propyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for 3-(4-cyano-1,4-azaborepan-1-yl)propyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for 3-(4-cyano-1,4-azaborepan-1-yl)propyl 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCCCN2CCCB(C#N)CC2)cc(OC)c1OC.
What is the InChIKey of 3-(4-cyano-1,4-azaborepan-1-yl)propyl 3,4,5-trimethoxybenzoate?
The InChIKey is PTVXXXFVBRQYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BN2O5/c1-24-16-12-15(13-17(25-2)18(16)26-3)19(23)27-11-5-9-22-8-4-6-20(14-21)7-10-22/h12-13H,4-11H2,1-3H3.
What are the key properties of 3-(4-cyano-1,4-azaborepan-1-yl)propyl 3,4,5-trimethoxybenzoate?
3-(4-cyano-1,4-azaborepan-1-yl)propyl 3,4,5-trimethoxybenzoate has a molecular weight of 374.25 g/mol, XLogP of 2.52, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-1,4-azaborepan-1-yl)propyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 170609268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).