4-[ethyl(2-phenylethyl)amino]butyl 4-(dimethylamino)benzoate

C23H32N2O2 — CID 3051143

IUPAC4-[ethyl(2-phenylethyl)amino]butyl 4-(dimethylamino)benzoate
SMILESCCN(CCCCOC(=O)c1ccc(N(C)C)cc1)CCc1ccccc1
InChIInChI=1S/C23H32N2O2/c1-4-25(18-16-20-10-6-5-7-11-20)17-8-9-19-27-23(26)21-12-14-22(15-13-21)24(2)3/h5-7,10-15H,4,8-9,16-19H2,1-3H3
InChIKeyWWTVEZKDCGYLAC-UHFFFAOYSA-N
MW368.52 g/mol
LogP4.25
Rot. Bonds11

About 4-[ethyl(2-phenylethyl)amino]butyl 4-(dimethylamino)benzoate

4-[ethyl(2-phenylethyl)amino]butyl 4-(dimethylamino)benzoate (PubChem CID 3051143) has the molecular formula C23H32N2O2 and a molecular weight of 368.52 g/mol. Its IUPAC name is 4-[ethyl(2-phenylethyl)amino]butyl 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name4-[ethyl(2-phenylethyl)amino]butyl 4-(dimethylamino)benzoate
PubChem CID3051143
Molecular FormulaC23H32N2O2
Molecular Weight368.52 g/mol
Exact Mass368.25
IUPAC Name4-[ethyl(2-phenylethyl)amino]butyl 4-(dimethylamino)benzoate
SMILESCCN(CCCCOC(=O)c1ccc(N(C)C)cc1)CCc1ccccc1
InChIInChI=1S/C23H32N2O2/c1-4-25(18-16-20-10-6-5-7-11-20)17-8-9-19-27-23(26)21-12-14-22(15-13-21)24(2)3/h5-7,10-15H,4,8-9,16-19H2,1-3H3
InChIKeyWWTVEZKDCGYLAC-UHFFFAOYSA-N
XLogP4.25
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 54.25
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

Procaine
CID 4914
Padimate-O
CID 30541
Benzonatate
CID 7699
Procaine Hydrochloride
CID 5795
Tetracaine
CID 5411
Butacaine
CID 2480
Tetracaine Hydrochloride
CID 8695
Trimethylene glycol di-p-aminobenzoate
CID 93312
Ethyl 4-(dimethylamino)benzoate
CID 25127
Dimethocaine
CID 7177
Ethyl 4-((2-(1-piperidinyl)acetyl)amino)benzoate
CID 3300
Benzoic acid, 4-(dimethylamino)-, pentyl ester
CID 26890

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(2-phenylethyl)amino]butyl 4-(dimethylamino)benzoate?
The IUPAC name of 4-[ethyl(2-phenylethyl)amino]butyl 4-(dimethylamino)benzoate (CID 3051143) is 4-[ethyl(2-phenylethyl)amino]butyl 4-(dimethylamino)benzoate.
What is the SMILES notation for 4-[ethyl(2-phenylethyl)amino]butyl 4-(dimethylamino)benzoate?
The canonical SMILES for 4-[ethyl(2-phenylethyl)amino]butyl 4-(dimethylamino)benzoate is CCN(CCCCOC(=O)c1ccc(N(C)C)cc1)CCc1ccccc1.
What is the InChIKey of 4-[ethyl(2-phenylethyl)amino]butyl 4-(dimethylamino)benzoate?
The InChIKey is WWTVEZKDCGYLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2/c1-4-25(18-16-20-10-6-5-7-11-20)17-8-9-19-27-23(26)21-12-14-22(15-13-21)24(2)3/h5-7,10-15H,4,8-9,16-19H2,1-3H3.
What are the key properties of 4-[ethyl(2-phenylethyl)amino]butyl 4-(dimethylamino)benzoate?
4-[ethyl(2-phenylethyl)amino]butyl 4-(dimethylamino)benzoate has a molecular weight of 368.52 g/mol, XLogP of 4.25, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(2-phenylethyl)amino]butyl 4-(dimethylamino)benzoate is sourced from PubChem (CID 3051143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).