methyl 1-ethyl-4-(2-methylpropylamino)azepane-4-carboxylate

C14H28N2O2 — CID 65075907

IUPACmethyl 1-ethyl-4-(2-methylpropylamino)azepane-4-carboxylate
SMILESCCN1CCCC(NCC(C)C)(C(=O)OC)CC1
InChIInChI=1S/C14H28N2O2/c1-5-16-9-6-7-14(8-10-16,13(17)18-4)15-11-12(2)3/h12,15H,5-11H2,1-4H3
InChIKeyGOSIFVVSJQOISI-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.65
Rot. Bonds5

About methyl 1-ethyl-4-(2-methylpropylamino)azepane-4-carboxylate

methyl 1-ethyl-4-(2-methylpropylamino)azepane-4-carboxylate (PubChem CID 65075907) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is methyl 1-ethyl-4-(2-methylpropylamino)azepane-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-4-(2-methylpropylamino)azepane-4-carboxylate
PubChem CID65075907
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Namemethyl 1-ethyl-4-(2-methylpropylamino)azepane-4-carboxylate
SMILESCCN1CCCC(NCC(C)C)(C(=O)OC)CC1
InChIInChI=1S/C14H28N2O2/c1-5-16-9-6-7-14(8-10-16,13(17)18-4)15-11-12(2)3/h12,15H,5-11H2,1-4H3
InChIKeyGOSIFVVSJQOISI-UHFFFAOYSA-N
XLogP1.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-methyl-3-(2-methylpropylamino)pyrrolidine-3-carboxylate
CID 62977346
1-ethyl-4-(propan-2-ylamino)azepane-4-carboxylic acid
CID 65075898
1-ethyl-4-(methylamino)azepane-4-carboxylic acid
CID 65075798
ethyl 1-ethyl-4-(propan-2-ylamino)piperidine-4-carboxylate
CID 60787165
methyl 3,3,5,5-tetramethyl-1-(2-methylpropylamino)cyclohexane-1-carboxylate
CID 112682446
1-ethyl-4-(propan-2-ylamino)piperidine-4-carboxylic acid
CID 43754265
methyl 4-(cyclopropylmethylamino)-1-propan-2-ylazepane-4-carboxylate
CID 65076110
methyl 2-(1-ethyl-4-hydroxypiperidin-4-yl)propanoate
CID 62393991
ethyl 4-(cyclohexylamino)-1-ethylazepane-4-carboxylate
CID 65075658
methyl 1-(ethylamino)cyclododecane-1-carboxylate
CID 60788037
ethyl 4-(butan-2-ylamino)-1-propylazepane-4-carboxylate
CID 65076013
methyl 4-(cyclohexylamino)-1-propylazepane-4-carboxylate
CID 65075656

Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-4-(2-methylpropylamino)azepane-4-carboxylate?
The IUPAC name of methyl 1-ethyl-4-(2-methylpropylamino)azepane-4-carboxylate (CID 65075907) is methyl 1-ethyl-4-(2-methylpropylamino)azepane-4-carboxylate.
What is the SMILES notation for methyl 1-ethyl-4-(2-methylpropylamino)azepane-4-carboxylate?
The canonical SMILES for methyl 1-ethyl-4-(2-methylpropylamino)azepane-4-carboxylate is CCN1CCCC(NCC(C)C)(C(=O)OC)CC1.
What is the InChIKey of methyl 1-ethyl-4-(2-methylpropylamino)azepane-4-carboxylate?
The InChIKey is GOSIFVVSJQOISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-5-16-9-6-7-14(8-10-16,13(17)18-4)15-11-12(2)3/h12,15H,5-11H2,1-4H3.
What are the key properties of methyl 1-ethyl-4-(2-methylpropylamino)azepane-4-carboxylate?
methyl 1-ethyl-4-(2-methylpropylamino)azepane-4-carboxylate has a molecular weight of 256.39 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-4-(2-methylpropylamino)azepane-4-carboxylate is sourced from PubChem (CID 65075907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).