methyl 4-[4-(1-amino-6-cyclohexylhexyl)phenyl]butanoate

C23H37NO2 — CID 10546403

IUPACmethyl 4-[4-(1-amino-6-cyclohexylhexyl)phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(N)CCCCCC2CCCCC2)cc1
InChIInChI=1S/C23H37NO2/c1-26-23(25)14-8-12-20-15-17-21(18-16-20)22(24)13-7-3-6-11-19-9-4-2-5-10-19/h15-19,22H,2-14,24H2,1H3
InChIKeyBLVGHLUBKQQDIA-UHFFFAOYSA-N
MW359.55 g/mol
LogP5.71
Rot. Bonds11

About methyl 4-[4-(1-amino-6-cyclohexylhexyl)phenyl]butanoate

methyl 4-[4-(1-amino-6-cyclohexylhexyl)phenyl]butanoate (PubChem CID 10546403) has the molecular formula C23H37NO2 and a molecular weight of 359.55 g/mol. Its IUPAC name is methyl 4-[4-(1-amino-6-cyclohexylhexyl)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-(1-amino-6-cyclohexylhexyl)phenyl]butanoate
PubChem CID10546403
Molecular FormulaC23H37NO2
Molecular Weight359.55 g/mol
Exact Mass359.28
IUPAC Namemethyl 4-[4-(1-amino-6-cyclohexylhexyl)phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(N)CCCCCC2CCCCC2)cc1
InChIInChI=1S/C23H37NO2/c1-26-23(25)14-8-12-20-15-17-21(18-16-20)22(24)13-7-3-6-11-19-9-4-2-5-10-19/h15-19,22H,2-14,24H2,1H3
InChIKeyBLVGHLUBKQQDIA-UHFFFAOYSA-N
XLogP5.71
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.55
LogP ≤ 55.71
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(1-amino-6-cyclohexylhexyl)phenyl]butanoate?
The IUPAC name of methyl 4-[4-(1-amino-6-cyclohexylhexyl)phenyl]butanoate (CID 10546403) is methyl 4-[4-(1-amino-6-cyclohexylhexyl)phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-(1-amino-6-cyclohexylhexyl)phenyl]butanoate?
The canonical SMILES for methyl 4-[4-(1-amino-6-cyclohexylhexyl)phenyl]butanoate is COC(=O)CCCc1ccc(C(N)CCCCCC2CCCCC2)cc1.
What is the InChIKey of methyl 4-[4-(1-amino-6-cyclohexylhexyl)phenyl]butanoate?
The InChIKey is BLVGHLUBKQQDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO2/c1-26-23(25)14-8-12-20-15-17-21(18-16-20)22(24)13-7-3-6-11-19-9-4-2-5-10-19/h15-19,22H,2-14,24H2,1H3.
What are the key properties of methyl 4-[4-(1-amino-6-cyclohexylhexyl)phenyl]butanoate?
methyl 4-[4-(1-amino-6-cyclohexylhexyl)phenyl]butanoate has a molecular weight of 359.55 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(1-amino-6-cyclohexylhexyl)phenyl]butanoate is sourced from PubChem (CID 10546403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).