tert-butyl 3-[1-(2,3-dichlorophenyl)ethylamino]azepane-1-carboxylate

C19H28Cl2N2O2 — CID 114079617

IUPACtert-butyl 3-[1-(2,3-dichlorophenyl)ethylamino]azepane-1-carboxylate
SMILESCC(NC1CCCCN(C(=O)OC(C)(C)C)C1)c1cccc(Cl)c1Cl
InChIInChI=1S/C19H28Cl2N2O2/c1-13(15-9-7-10-16(20)17(15)21)22-14-8-5-6-11-23(12-14)18(24)25-19(2,3)4/h7,9-10,13-14,22H,5-6,8,11-12H2,1-4H3
InChIKeyWYDJIKFLVMLHBZ-UHFFFAOYSA-N
MW387.35 g/mol
LogP5.43
Rot. Bonds3

About tert-butyl 3-[1-(2,3-dichlorophenyl)ethylamino]azepane-1-carboxylate

tert-butyl 3-[1-(2,3-dichlorophenyl)ethylamino]azepane-1-carboxylate (PubChem CID 114079617) has the molecular formula C19H28Cl2N2O2 and a molecular weight of 387.35 g/mol. Its IUPAC name is tert-butyl 3-[1-(2,3-dichlorophenyl)ethylamino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(2,3-dichlorophenyl)ethylamino]azepane-1-carboxylate
PubChem CID114079617
Molecular FormulaC19H28Cl2N2O2
Molecular Weight387.35 g/mol
Exact Mass386.15
IUPAC Nametert-butyl 3-[1-(2,3-dichlorophenyl)ethylamino]azepane-1-carboxylate
SMILESCC(NC1CCCCN(C(=O)OC(C)(C)C)C1)c1cccc(Cl)c1Cl
InChIInChI=1S/C19H28Cl2N2O2/c1-13(15-9-7-10-16(20)17(15)21)22-14-8-5-6-11-23(12-14)18(24)25-19(2,3)4/h7,9-10,13-14,22H,5-6,8,11-12H2,1-4H3
InChIKeyWYDJIKFLVMLHBZ-UHFFFAOYSA-N
XLogP5.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.35
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl 3-(1-thiophen-3-ylethylamino)azepane-1-carboxylate
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tert-butyl (3S)-3-[[(1R)-1-(1H-pyrrol-2-yl)ethyl]amino]piperidine-1-carboxylate
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tert-butyl 3-(3-chloro-2-methylanilino)piperidine-1-carboxylate
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tert-butyl 3-(1-cyclopropylethylamino)azepane-1-carboxylate
CID 103729707
tert-butyl 3-[1-(2-fluoro-6-methoxyphenyl)ethylamino]piperidine-1-carboxylate
CID 113261587
tert-butyl 4-[[(1S)-1-(2-bromophenyl)ethyl]amino]azepane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(2,3-dichlorophenyl)ethylamino]azepane-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(2,3-dichlorophenyl)ethylamino]azepane-1-carboxylate (CID 114079617) is tert-butyl 3-[1-(2,3-dichlorophenyl)ethylamino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(2,3-dichlorophenyl)ethylamino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(2,3-dichlorophenyl)ethylamino]azepane-1-carboxylate is CC(NC1CCCCN(C(=O)OC(C)(C)C)C1)c1cccc(Cl)c1Cl.
What is the InChIKey of tert-butyl 3-[1-(2,3-dichlorophenyl)ethylamino]azepane-1-carboxylate?
The InChIKey is WYDJIKFLVMLHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28Cl2N2O2/c1-13(15-9-7-10-16(20)17(15)21)22-14-8-5-6-11-23(12-14)18(24)25-19(2,3)4/h7,9-10,13-14,22H,5-6,8,11-12H2,1-4H3.
What are the key properties of tert-butyl 3-[1-(2,3-dichlorophenyl)ethylamino]azepane-1-carboxylate?
tert-butyl 3-[1-(2,3-dichlorophenyl)ethylamino]azepane-1-carboxylate has a molecular weight of 387.35 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(2,3-dichlorophenyl)ethylamino]azepane-1-carboxylate is sourced from PubChem (CID 114079617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).