cyclohexylmethyl 4-aminobenzoate;hexadecyl 4-(diethylamino)benzoate

C41H66N2O4 — CID 159861227

IUPACcyclohexylmethyl 4-aminobenzoate;hexadecyl 4-(diethylamino)benzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccc(N(CC)CC)cc1.Nc1ccc(C(=O)OCC2CCCCC2)cc1
InChIInChI=1S/C27H47NO2.C14H19NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-24-30-27(29)25-20-22-26(23-21-25)28(5-2)6-3;15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h20-23H,4-19,24H2,1-3H3;6-9,11H,1-5,10,15H2
InChIKeyNREBMXWJDODWLQ-UHFFFAOYSA-N
MW650.99 g/mol
LogP11.18
Rot. Bonds22

About cyclohexylmethyl 4-aminobenzoate;hexadecyl 4-(diethylamino)benzoate

cyclohexylmethyl 4-aminobenzoate;hexadecyl 4-(diethylamino)benzoate (PubChem CID 159861227) has the molecular formula C41H66N2O4 and a molecular weight of 650.99 g/mol. Its IUPAC name is cyclohexylmethyl 4-aminobenzoate;hexadecyl 4-(diethylamino)benzoate.

Molecular Properties

Compound Namecyclohexylmethyl 4-aminobenzoate;hexadecyl 4-(diethylamino)benzoate
PubChem CID159861227
Molecular FormulaC41H66N2O4
Molecular Weight650.99 g/mol
Exact Mass650.50
IUPAC Namecyclohexylmethyl 4-aminobenzoate;hexadecyl 4-(diethylamino)benzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccc(N(CC)CC)cc1.Nc1ccc(C(=O)OCC2CCCCC2)cc1
InChIInChI=1S/C27H47NO2.C14H19NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-24-30-27(29)25-20-22-26(23-21-25)28(5-2)6-3;15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h20-23H,4-19,24H2,1-3H3;6-9,11H,1-5,10,15H2
InChIKeyNREBMXWJDODWLQ-UHFFFAOYSA-N
XLogP11.18
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.99
LogP ≤ 511.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-O-(cyclohexylmethyl) 1-O-decyl benzene-1,4-dicarboxylate
CID 91700807
tetradecyl 4-aminobenzoate
CID 66970570
3-O-(cyclopentylmethyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91724426
2-cyclohexylethyl 4-aminobenzoate
CID 114192361
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
azane;butyl 4-aminobenzoate
CID 175088613
4-O-cyclobutyl 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740373
3-O-(2-cyclohexylethyl) 1-O-hexyl benzene-1,3-dicarboxylate
CID 91724487
12-(4-aminobenzoyl)oxydodecyl 4-aminobenzoate
CID 43836069
(1-butylpiperidin-3-yl)methyl 4-aminobenzoate
CID 24842710
hexyl (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7452308

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 4-aminobenzoate;hexadecyl 4-(diethylamino)benzoate?
The IUPAC name of cyclohexylmethyl 4-aminobenzoate;hexadecyl 4-(diethylamino)benzoate (CID 159861227) is cyclohexylmethyl 4-aminobenzoate;hexadecyl 4-(diethylamino)benzoate.
What is the SMILES notation for cyclohexylmethyl 4-aminobenzoate;hexadecyl 4-(diethylamino)benzoate?
The canonical SMILES for cyclohexylmethyl 4-aminobenzoate;hexadecyl 4-(diethylamino)benzoate is CCCCCCCCCCCCCCCCOC(=O)c1ccc(N(CC)CC)cc1.Nc1ccc(C(=O)OCC2CCCCC2)cc1.
What is the InChIKey of cyclohexylmethyl 4-aminobenzoate;hexadecyl 4-(diethylamino)benzoate?
The InChIKey is NREBMXWJDODWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47NO2.C14H19NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-24-30-27(29)25-20-22-26(23-21-25)28(5-2)6-3;15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h20-23H,4-19,24H2,1-3H3;6-9,11H,1-5,10,15H2.
What are the key properties of cyclohexylmethyl 4-aminobenzoate;hexadecyl 4-(diethylamino)benzoate?
cyclohexylmethyl 4-aminobenzoate;hexadecyl 4-(diethylamino)benzoate has a molecular weight of 650.99 g/mol, XLogP of 11.18, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 4-aminobenzoate;hexadecyl 4-(diethylamino)benzoate is sourced from PubChem (CID 159861227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).