methyl 2-(1,4-diazepan-1-yl)-2-pyridin-2-ylpropanoate

C14H21N3O2 — CID 54890200

IUPACmethyl 2-(1,4-diazepan-1-yl)-2-pyridin-2-ylpropanoate
SMILESCOC(=O)C(C)(c1ccccn1)N1CCCNCC1
InChIInChI=1S/C14H21N3O2/c1-14(13(18)19-2,12-6-3-4-8-16-12)17-10-5-7-15-9-11-17/h3-4,6,8,15H,5,7,9-11H2,1-2H3
InChIKeyUBRIFMQTUBFNRJ-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.77
Rot. Bonds3

About methyl 2-(1,4-diazepan-1-yl)-2-pyridin-2-ylpropanoate

methyl 2-(1,4-diazepan-1-yl)-2-pyridin-2-ylpropanoate (PubChem CID 54890200) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl 2-(1,4-diazepan-1-yl)-2-pyridin-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 2-(1,4-diazepan-1-yl)-2-pyridin-2-ylpropanoate
PubChem CID54890200
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Namemethyl 2-(1,4-diazepan-1-yl)-2-pyridin-2-ylpropanoate
SMILESCOC(=O)C(C)(c1ccccn1)N1CCCNCC1
InChIInChI=1S/C14H21N3O2/c1-14(13(18)19-2,12-6-3-4-8-16-12)17-10-5-7-15-9-11-17/h3-4,6,8,15H,5,7,9-11H2,1-2H3
InChIKeyUBRIFMQTUBFNRJ-UHFFFAOYSA-N
XLogP0.77
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,4-diazepan-1-yl)-2-pyridin-2-ylpropanoate?
The IUPAC name of methyl 2-(1,4-diazepan-1-yl)-2-pyridin-2-ylpropanoate (CID 54890200) is methyl 2-(1,4-diazepan-1-yl)-2-pyridin-2-ylpropanoate.
What is the SMILES notation for methyl 2-(1,4-diazepan-1-yl)-2-pyridin-2-ylpropanoate?
The canonical SMILES for methyl 2-(1,4-diazepan-1-yl)-2-pyridin-2-ylpropanoate is COC(=O)C(C)(c1ccccn1)N1CCCNCC1.
What is the InChIKey of methyl 2-(1,4-diazepan-1-yl)-2-pyridin-2-ylpropanoate?
The InChIKey is UBRIFMQTUBFNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-14(13(18)19-2,12-6-3-4-8-16-12)17-10-5-7-15-9-11-17/h3-4,6,8,15H,5,7,9-11H2,1-2H3.
What are the key properties of methyl 2-(1,4-diazepan-1-yl)-2-pyridin-2-ylpropanoate?
methyl 2-(1,4-diazepan-1-yl)-2-pyridin-2-ylpropanoate has a molecular weight of 263.34 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,4-diazepan-1-yl)-2-pyridin-2-ylpropanoate is sourced from PubChem (CID 54890200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).