ethyl 2-(1,4-diazepin-1-yl)propanoate

C10H14N2O2 — CID 141158325

IUPACethyl 2-(1,4-diazepin-1-yl)propanoate
SMILESCCOC(=O)C(C)N1C=CC=NC=C1
InChIInChI=1S/C10H14N2O2/c1-3-14-10(13)9(2)12-7-4-5-11-6-8-12/h4-9H,3H2,1-2H3
InChIKeyNENGPUNGWWZLDC-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.31
Rot. Bonds3

About ethyl 2-(1,4-diazepin-1-yl)propanoate

ethyl 2-(1,4-diazepin-1-yl)propanoate (PubChem CID 141158325) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is ethyl 2-(1,4-diazepin-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(1,4-diazepin-1-yl)propanoate
PubChem CID141158325
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Nameethyl 2-(1,4-diazepin-1-yl)propanoate
SMILESCCOC(=O)C(C)N1C=CC=NC=C1
InChIInChI=1S/C10H14N2O2/c1-3-14-10(13)9(2)12-7-4-5-11-6-8-12/h4-9H,3H2,1-2H3
InChIKeyNENGPUNGWWZLDC-UHFFFAOYSA-N
XLogP1.31
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2-(1,4-diazepin-1-yl)acetate
CID 56633887
2-(1,4-Diazepin-1-yl)ethyl acetate;hydrochloride
CID 139791209
ethyl 2-(2H-pyrimidin-1-yl)acetate
CID 140392986
Ethyl 2-(1,4-diazepin-1-yl)acetate
CID 141158323
Methyl 2-(1,4-diazepin-1-yl)acetate;hydrochloride
CID 145816789
ethyl 3H-imidazo[1,5-a][1,4]diazepine-3-carboxylate
CID 153731166
ethyl 2-(2H-pyrimidin-1-yl)acetate;hydrochloride
CID 177712661
2-(1,4-Diazepin-1-yl)ethyl acetate
CID 139791210

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,4-diazepin-1-yl)propanoate?
The IUPAC name of ethyl 2-(1,4-diazepin-1-yl)propanoate (CID 141158325) is ethyl 2-(1,4-diazepin-1-yl)propanoate.
What is the SMILES notation for ethyl 2-(1,4-diazepin-1-yl)propanoate?
The canonical SMILES for ethyl 2-(1,4-diazepin-1-yl)propanoate is CCOC(=O)C(C)N1C=CC=NC=C1.
What is the InChIKey of ethyl 2-(1,4-diazepin-1-yl)propanoate?
The InChIKey is NENGPUNGWWZLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-3-14-10(13)9(2)12-7-4-5-11-6-8-12/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 2-(1,4-diazepin-1-yl)propanoate?
ethyl 2-(1,4-diazepin-1-yl)propanoate has a molecular weight of 194.23 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,4-diazepin-1-yl)propanoate is sourced from PubChem (CID 141158325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).