methyl 8-[[4-(4-ethoxy-4-oxobutyl)phenyl]methylamino]octanoate

C22H35NO4 — CID 129315330

IUPACmethyl 8-[[4-(4-ethoxy-4-oxobutyl)phenyl]methylamino]octanoate
SMILESCCOC(=O)CCCc1ccc(CNCCCCCCCC(=O)OC)cc1
InChIInChI=1S/C22H35NO4/c1-3-27-22(25)12-9-10-19-13-15-20(16-14-19)18-23-17-8-6-4-5-7-11-21(24)26-2/h13-16,23H,3-12,17-18H2,1-2H3
InChIKeyQXUSSVBQESSFOM-UHFFFAOYSA-N
MW377.53 g/mol
LogP4.18
Rot. Bonds15

About methyl 8-[[4-(4-ethoxy-4-oxobutyl)phenyl]methylamino]octanoate

methyl 8-[[4-(4-ethoxy-4-oxobutyl)phenyl]methylamino]octanoate (PubChem CID 129315330) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is methyl 8-[[4-(4-ethoxy-4-oxobutyl)phenyl]methylamino]octanoate.

Molecular Properties

Compound Namemethyl 8-[[4-(4-ethoxy-4-oxobutyl)phenyl]methylamino]octanoate
PubChem CID129315330
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Namemethyl 8-[[4-(4-ethoxy-4-oxobutyl)phenyl]methylamino]octanoate
SMILESCCOC(=O)CCCc1ccc(CNCCCCCCCC(=O)OC)cc1
InChIInChI=1S/C22H35NO4/c1-3-27-22(25)12-9-10-19-13-15-20(16-14-19)18-23-17-8-6-4-5-7-11-21(24)26-2/h13-16,23H,3-12,17-18H2,1-2H3
InChIKeyQXUSSVBQESSFOM-UHFFFAOYSA-N
XLogP4.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(benzylamino)pentanoate;hydrochloride
CID 6602878
ethyl 4-[(4-methylphenyl)methylamino]butanoate
CID 60687567
4-[[(4-ethoxy-4-oxobutyl)amino]methyl]benzoic acid
CID 64578353
2-[4-[[(4-ethoxy-4-oxobutyl)amino]methyl]phenyl]acetic acid
CID 103252914
ethyl 6-[4-(propylaminomethyl)phenoxy]hexanoate
CID 70696698
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
ethyl 4-[(4-cyclopropylphenyl)methylamino]butanoate
CID 79984845
ethyl 10-(4-methoxyphenyl)decanoate
CID 134946560
methyl 11-(4-phenylbutylamino)undecanoate
CID 167433431
ethyl 4-(4-hydroxyphenyl)butanoate
CID 11333255
ethyl 13-(4-bromophenyl)tridecanoate
CID 134946562
ethyl 4-(4-chlorophenyl)butanoate
CID 14921100

Frequently Asked Questions

What is the IUPAC name of methyl 8-[[4-(4-ethoxy-4-oxobutyl)phenyl]methylamino]octanoate?
The IUPAC name of methyl 8-[[4-(4-ethoxy-4-oxobutyl)phenyl]methylamino]octanoate (CID 129315330) is methyl 8-[[4-(4-ethoxy-4-oxobutyl)phenyl]methylamino]octanoate.
What is the SMILES notation for methyl 8-[[4-(4-ethoxy-4-oxobutyl)phenyl]methylamino]octanoate?
The canonical SMILES for methyl 8-[[4-(4-ethoxy-4-oxobutyl)phenyl]methylamino]octanoate is CCOC(=O)CCCc1ccc(CNCCCCCCCC(=O)OC)cc1.
What is the InChIKey of methyl 8-[[4-(4-ethoxy-4-oxobutyl)phenyl]methylamino]octanoate?
The InChIKey is QXUSSVBQESSFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO4/c1-3-27-22(25)12-9-10-19-13-15-20(16-14-19)18-23-17-8-6-4-5-7-11-21(24)26-2/h13-16,23H,3-12,17-18H2,1-2H3.
What are the key properties of methyl 8-[[4-(4-ethoxy-4-oxobutyl)phenyl]methylamino]octanoate?
methyl 8-[[4-(4-ethoxy-4-oxobutyl)phenyl]methylamino]octanoate has a molecular weight of 377.53 g/mol, XLogP of 4.18, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[[4-(4-ethoxy-4-oxobutyl)phenyl]methylamino]octanoate is sourced from PubChem (CID 129315330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).