methyl 11-(4-phenylbutylamino)undecanoate

C22H37NO2 — CID 167433431

IUPACmethyl 11-(4-phenylbutylamino)undecanoate
SMILESCOC(=O)CCCCCCCCCCNCCCCc1ccccc1
InChIInChI=1S/C22H37NO2/c1-25-22(24)18-11-6-4-2-3-5-7-13-19-23-20-14-12-17-21-15-9-8-10-16-21/h8-10,15-16,23H,2-7,11-14,17-20H2,1H3
InChIKeyUTDKETMUPYLTOQ-UHFFFAOYSA-N
MW347.54 g/mol
LogP5.28
Rot. Bonds16

About methyl 11-(4-phenylbutylamino)undecanoate

methyl 11-(4-phenylbutylamino)undecanoate (PubChem CID 167433431) has the molecular formula C22H37NO2 and a molecular weight of 347.54 g/mol. Its IUPAC name is methyl 11-(4-phenylbutylamino)undecanoate.

Molecular Properties

Compound Namemethyl 11-(4-phenylbutylamino)undecanoate
PubChem CID167433431
Molecular FormulaC22H37NO2
Molecular Weight347.54 g/mol
Exact Mass347.28
IUPAC Namemethyl 11-(4-phenylbutylamino)undecanoate
SMILESCOC(=O)CCCCCCCCCCNCCCCc1ccccc1
InChIInChI=1S/C22H37NO2/c1-25-22(24)18-11-6-4-2-3-5-7-13-19-23-20-14-12-17-21-15-9-8-10-16-21/h8-10,15-16,23H,2-7,11-14,17-20H2,1H3
InChIKeyUTDKETMUPYLTOQ-UHFFFAOYSA-N
XLogP5.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.54
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(6-phenylhexylamino)propanoic acid
CID 19811158
methyl 8-oxo-8-(2-phenylethylamino)octanoate
CID 42600200
methyl 6-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]hexanoate
CID 111134975
methyl 2-(7-phenylheptanoylamino)acetate
CID 44563078
5-[4-[[4-(6-methoxy-6-oxohexyl)phenyl]methyl]phenyl]pentanoic acid
CID 4158942
3-(18-phenyloctadecylamino)propyl 2-(dimethylamino)acetate
CID 175484181
phenyl 5-phenylpentanoate
CID 10944973
methyl 8-[[4-(4-ethoxy-4-oxobutyl)phenyl]methylamino]octanoate
CID 129315330
N-(4-phenylbutyl)hexan-1-amine
CID 54151992
5-phenyl-N-propylpentan-1-amine
CID 62530615
11-phenyl-N-undecylundecan-1-amine
CID 175593224
5-(4-phenylbutylamino)pentan-1-ol
CID 107317257

Frequently Asked Questions

What is the IUPAC name of methyl 11-(4-phenylbutylamino)undecanoate?
The IUPAC name of methyl 11-(4-phenylbutylamino)undecanoate (CID 167433431) is methyl 11-(4-phenylbutylamino)undecanoate.
What is the SMILES notation for methyl 11-(4-phenylbutylamino)undecanoate?
The canonical SMILES for methyl 11-(4-phenylbutylamino)undecanoate is COC(=O)CCCCCCCCCCNCCCCc1ccccc1.
What is the InChIKey of methyl 11-(4-phenylbutylamino)undecanoate?
The InChIKey is UTDKETMUPYLTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO2/c1-25-22(24)18-11-6-4-2-3-5-7-13-19-23-20-14-12-17-21-15-9-8-10-16-21/h8-10,15-16,23H,2-7,11-14,17-20H2,1H3.
What are the key properties of methyl 11-(4-phenylbutylamino)undecanoate?
methyl 11-(4-phenylbutylamino)undecanoate has a molecular weight of 347.54 g/mol, XLogP of 5.28, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-(4-phenylbutylamino)undecanoate is sourced from PubChem (CID 167433431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).