ethyl 3-[4-[3-(azepan-1-yl)propoxy]phenyl]propanoate

C20H31NO3 — CID 67547983

IUPACethyl 3-[4-[3-(azepan-1-yl)propoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCCCN2CCCCCC2)cc1
InChIInChI=1S/C20H31NO3/c1-2-23-20(22)13-10-18-8-11-19(12-9-18)24-17-7-16-21-14-5-3-4-6-15-21/h8-9,11-12H,2-7,10,13-17H2,1H3
InChIKeyFGPTVEABMFLCBV-UHFFFAOYSA-N
MW333.47 g/mol
LogP3.83
Rot. Bonds9

About ethyl 3-[4-[3-(azepan-1-yl)propoxy]phenyl]propanoate

ethyl 3-[4-[3-(azepan-1-yl)propoxy]phenyl]propanoate (PubChem CID 67547983) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is ethyl 3-[4-[3-(azepan-1-yl)propoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[3-(azepan-1-yl)propoxy]phenyl]propanoate
PubChem CID67547983
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Nameethyl 3-[4-[3-(azepan-1-yl)propoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCCCN2CCCCCC2)cc1
InChIInChI=1S/C20H31NO3/c1-2-23-20(22)13-10-18-8-11-19(12-9-18)24-17-7-16-21-14-5-3-4-6-15-21/h8-9,11-12H,2-7,10,13-17H2,1H3
InChIKeyFGPTVEABMFLCBV-UHFFFAOYSA-N
XLogP3.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one
CID 73346061
1-[3-(4-propylphenoxy)propyl]azepane
CID 91586553
6-[4-(3-piperidin-1-ylpropoxy)phenyl]hexanoic acid
CID 142626546
2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethylcarbamic acid
CID 166791828
2-[4-(3-piperidin-1-ylpropoxy)phenyl]acetamide
CID 68784634
ethyl 3-[4-(5-aminopentoxy)phenyl]propanoate
CID 162639923
ethyl 3-[4-(2-aminoethoxy)phenyl]propanoate;hydrochloride
CID 162639918
N-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-ylidene]hydroxylamine
CID 76905275
4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine
CID 61493668
ethyl 4-piperidin-1-ylbutanoate
CID 14044356
ethyl 3-[4-(azepan-1-yl)phenyl]propanoate
CID 59859896
ethyl (E)-3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-enoate
CID 23150314

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[3-(azepan-1-yl)propoxy]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[3-(azepan-1-yl)propoxy]phenyl]propanoate (CID 67547983) is ethyl 3-[4-[3-(azepan-1-yl)propoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[3-(azepan-1-yl)propoxy]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[3-(azepan-1-yl)propoxy]phenyl]propanoate is CCOC(=O)CCc1ccc(OCCCN2CCCCCC2)cc1.
What is the InChIKey of ethyl 3-[4-[3-(azepan-1-yl)propoxy]phenyl]propanoate?
The InChIKey is FGPTVEABMFLCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-2-23-20(22)13-10-18-8-11-19(12-9-18)24-17-7-16-21-14-5-3-4-6-15-21/h8-9,11-12H,2-7,10,13-17H2,1H3.
What are the key properties of ethyl 3-[4-[3-(azepan-1-yl)propoxy]phenyl]propanoate?
ethyl 3-[4-[3-(azepan-1-yl)propoxy]phenyl]propanoate has a molecular weight of 333.47 g/mol, XLogP of 3.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[3-(azepan-1-yl)propoxy]phenyl]propanoate is sourced from PubChem (CID 67547983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).