ethyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate

C10H21N3O2 — CID 43252392

IUPACethyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(CCN)CC1
InChIInChI=1S/C10H21N3O2/c1-2-15-10(14)13-6-3-5-12(7-4-11)8-9-13/h2-9,11H2,1H3
InChIKeyHXJBEFPIMDTPGX-UHFFFAOYSA-N
MW215.30 g/mol
LogP0.11
Rot. Bonds3

About ethyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate

ethyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate (PubChem CID 43252392) has the molecular formula C10H21N3O2 and a molecular weight of 215.30 g/mol. Its IUPAC name is ethyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate
PubChem CID43252392
Molecular FormulaC10H21N3O2
Molecular Weight215.30 g/mol
Exact Mass215.16
IUPAC Nameethyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(CCN)CC1
InChIInChI=1S/C10H21N3O2/c1-2-15-10(14)13-6-3-5-12(7-4-11)8-9-13/h2-9,11H2,1H3
InChIKeyHXJBEFPIMDTPGX-UHFFFAOYSA-N
XLogP0.11
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-(4-ethoxycarbonylpiperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 23424429
ethyl azetidine-1-carboxylate
CID 14088501
1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]pentan-1-one
CID 43251686
prop-2-enyl 4-(2-aminoethyl)piperazine-1-carboxylate
CID 127503309
ethyl 4-hexylpiperazine-1-carboxylate
CID 78822686
ethyl azacycloundecane-1-carboxylate
CID 67670496
ethyl pyrrolidine-1-carboxylate;methanol
CID 153400940
phenyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate
CID 43252389
ethyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate
CID 171145567
ethyl 4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate
CID 108522953
2-methylbutan-2-yl 4-(2-aminoethyl)piperazine-1-carboxylate
CID 129103300
tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;hydrochloride
CID 134159111

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of ethyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate (CID 43252392) is ethyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for ethyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate is CCOC(=O)N1CCCN(CCN)CC1.
What is the InChIKey of ethyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate?
The InChIKey is HXJBEFPIMDTPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O2/c1-2-15-10(14)13-6-3-5-12(7-4-11)8-9-13/h2-9,11H2,1H3.
What are the key properties of ethyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate?
ethyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate has a molecular weight of 215.30 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 43252392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).