methyl 6-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)-2-methylhexanoate

C16H29NO3 — CID 18340028

IUPACmethyl 6-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)-2-methylhexanoate
SMILESCCOC1=NC(CCCCC(C)C(=O)OC)CCCC1
InChIInChI=1S/C16H29NO3/c1-4-20-15-12-8-7-11-14(17-15)10-6-5-9-13(2)16(18)19-3/h13-14H,4-12H2,1-3H3
InChIKeyBUVTVPXSTRPNEB-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.73
Rot. Bonds7

About methyl 6-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)-2-methylhexanoate

methyl 6-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)-2-methylhexanoate (PubChem CID 18340028) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is methyl 6-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)-2-methylhexanoate.

Molecular Properties

Compound Namemethyl 6-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)-2-methylhexanoate
PubChem CID18340028
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Namemethyl 6-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)-2-methylhexanoate
SMILESCCOC1=NC(CCCCC(C)C(=O)OC)CCCC1
InChIInChI=1S/C16H29NO3/c1-4-20-15-12-8-7-11-14(17-15)10-6-5-9-13(2)16(18)19-3/h13-14H,4-12H2,1-3H3
InChIKeyBUVTVPXSTRPNEB-UHFFFAOYSA-N
XLogP3.73
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 6-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)-2-methylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(2S)-2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl]propanoate
CID 134858924
Ethyl 4-[8-[(1-ethoxy-2-methyl-1-oxododecan-4-ylidene)amino]octylimino]-2-methyldodecanoate
CID 53694846
ethyl 5-methoxy-2-pentyl-3,4-dihydro-2H-pyrrole-3-carboxylate
CID 57279960
methyl (2R)-6-[(2R)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate
CID 59908790
methyl (2S)-6-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)-2-methylhexanoate
CID 59908798
methyl (2R)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate
CID 59924275
methyl (2S)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate
CID 59924279
methyl (2S)-6-[(2R)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate
CID 59924294
Ethyl 2-[8-(2-ethoxycarbonyldodecylideneamino)octyliminomethyl]dodecanoate
CID 88610209
methyl (2S)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate;triethyloxidanium;trifluoroborane;fluoride
CID 91274179
Methyl 6-(1-isocyanatoethyl)cycloundecane-1-carboxylate
CID 117891098
ethyl (2R)-5-cyclodecyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 134199839

Frequently Asked Questions

What is the IUPAC name of methyl 6-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)-2-methylhexanoate?
The IUPAC name of methyl 6-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)-2-methylhexanoate (CID 18340028) is methyl 6-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)-2-methylhexanoate.
What is the SMILES notation for methyl 6-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)-2-methylhexanoate?
The canonical SMILES for methyl 6-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)-2-methylhexanoate is CCOC1=NC(CCCCC(C)C(=O)OC)CCCC1.
What is the InChIKey of methyl 6-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)-2-methylhexanoate?
The InChIKey is BUVTVPXSTRPNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-4-20-15-12-8-7-11-14(17-15)10-6-5-9-13(2)16(18)19-3/h13-14H,4-12H2,1-3H3.
What are the key properties of methyl 6-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)-2-methylhexanoate?
methyl 6-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)-2-methylhexanoate has a molecular weight of 283.41 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)-2-methylhexanoate is sourced from PubChem (CID 18340028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).