ethyl 2-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoate

C23H36N2O4 — CID 88985899

IUPACethyl 2-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoate
SMILESCCOC(=O)C(NC(=O)Oc1cccc(C2(CC)CCCCN(C)C2)c1)C(C)C
InChIInChI=1S/C23H36N2O4/c1-6-23(13-8-9-14-25(5)16-23)18-11-10-12-19(15-18)29-22(27)24-20(17(3)4)21(26)28-7-2/h10-12,15,17,20H,6-9,13-14,16H2,1-5H3,(H,24,27)
InChIKeyMPHOAUPLXRXKKO-UHFFFAOYSA-N
MW404.55 g/mol
LogP4.13
Rot. Bonds7

About ethyl 2-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoate

ethyl 2-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoate (PubChem CID 88985899) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is ethyl 2-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoate
PubChem CID88985899
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Nameethyl 2-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoate
SMILESCCOC(=O)C(NC(=O)Oc1cccc(C2(CC)CCCCN(C)C2)c1)C(C)C
InChIInChI=1S/C23H36N2O4/c1-6-23(13-8-9-14-25(5)16-23)18-11-10-12-19(15-18)29-22(27)24-20(17(3)4)21(26)28-7-2/h10-12,15,17,20H,6-9,13-14,16H2,1-5H3,(H,24,27)
InChIKeyMPHOAUPLXRXKKO-UHFFFAOYSA-N
XLogP4.13
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoate with MolForge

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Related Compounds

(2S)-2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylbenzoyl]amino]-3-methylbutanoic acid
CID 59571323
2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-2-hydroxy-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 59571306
2-[[(Z)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3-methoxy-4-oxobut-2-enoyl]amino]-3-methylbutanoic acid
CID 89014178
(2S)-2-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]-3-methylbutanoic acid
CID 59571337
[3-(3-ethyl-1-methylazepan-3-yl)phenyl] N-[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-oxohexyl]carbamate
CID 88990334
(2S)-2-[[(Z)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3-methoxy-4-oxobut-2-enoyl]amino]-3-methylbutanoic acid;methane;sulfane
CID 160788410
(2S)-2-[[(E)-5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-5-oxopent-2-enoyl]amino]-3-methylbutanoic acid
CID 59571459
2-[[(2R)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-4-oxo-2-phenylbutanoyl]amino]-3-methylbutanoic acid
CID 89014136
(2S)-2-[[3-(3-ethyl-1-methyl-7-oxoazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoic acid
CID 58110417
4-[[3-[(3S)-3-ethyl-1-methylazepan-3-yl]phenoxy]carbonylamino]benzoic acid;propanedioic acid
CID 57384167
2-[[5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3,3-dimethylpentanoyl]amino]-3-methylbutanoic acid
CID 91258928
3-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]propanoic acid
CID 89023249

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoate?
The IUPAC name of ethyl 2-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoate (CID 88985899) is ethyl 2-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoate is CCOC(=O)C(NC(=O)Oc1cccc(C2(CC)CCCCN(C)C2)c1)C(C)C.
What is the InChIKey of ethyl 2-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoate?
The InChIKey is MPHOAUPLXRXKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-6-23(13-8-9-14-25(5)16-23)18-11-10-12-19(15-18)29-22(27)24-20(17(3)4)21(26)28-7-2/h10-12,15,17,20H,6-9,13-14,16H2,1-5H3,(H,24,27).
What are the key properties of ethyl 2-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoate?
ethyl 2-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoate has a molecular weight of 404.55 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoate is sourced from PubChem (CID 88985899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).