ethyl 1-(1,4-diazepan-1-yl)-2-methoxycyclohexane-1-carboxylate

C15H28N2O3 — CID 106873028

IUPACethyl 1-(1,4-diazepan-1-yl)-2-methoxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1(N2CCCNCC2)CCCCC1OC
InChIInChI=1S/C15H28N2O3/c1-3-20-14(18)15(8-5-4-7-13(15)19-2)17-11-6-9-16-10-12-17/h13,16H,3-12H2,1-2H3
InChIKeyHBCLEWMRUOUVEK-UHFFFAOYSA-N
MW284.40 g/mol
LogP1.17
Rot. Bonds4

About ethyl 1-(1,4-diazepan-1-yl)-2-methoxycyclohexane-1-carboxylate

ethyl 1-(1,4-diazepan-1-yl)-2-methoxycyclohexane-1-carboxylate (PubChem CID 106873028) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is ethyl 1-(1,4-diazepan-1-yl)-2-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,4-diazepan-1-yl)-2-methoxycyclohexane-1-carboxylate
PubChem CID106873028
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Nameethyl 1-(1,4-diazepan-1-yl)-2-methoxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1(N2CCCNCC2)CCCCC1OC
InChIInChI=1S/C15H28N2O3/c1-3-20-14(18)15(8-5-4-7-13(15)19-2)17-11-6-9-16-10-12-17/h13,16H,3-12H2,1-2H3
InChIKeyHBCLEWMRUOUVEK-UHFFFAOYSA-N
XLogP1.17
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,4-diazepan-1-yl)-2-methoxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(1,4-diazepan-1-yl)-2-methoxycyclohexane-1-carboxylate (CID 106873028) is ethyl 1-(1,4-diazepan-1-yl)-2-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(1,4-diazepan-1-yl)-2-methoxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(1,4-diazepan-1-yl)-2-methoxycyclohexane-1-carboxylate is CCOC(=O)C1(N2CCCNCC2)CCCCC1OC.
What is the InChIKey of ethyl 1-(1,4-diazepan-1-yl)-2-methoxycyclohexane-1-carboxylate?
The InChIKey is HBCLEWMRUOUVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-3-20-14(18)15(8-5-4-7-13(15)19-2)17-11-6-9-16-10-12-17/h13,16H,3-12H2,1-2H3.
What are the key properties of ethyl 1-(1,4-diazepan-1-yl)-2-methoxycyclohexane-1-carboxylate?
ethyl 1-(1,4-diazepan-1-yl)-2-methoxycyclohexane-1-carboxylate has a molecular weight of 284.40 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,4-diazepan-1-yl)-2-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 106873028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).