[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 4-butoxybenzoate

C22H27NO4 — CID 50929534

IUPAC[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)NC(C)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H27NO4/c1-4-5-14-26-20-12-10-19(11-13-20)22(25)27-15-21(24)23-17(3)18-8-6-16(2)7-9-18/h6-13,17H,4-5,14-15H2,1-3H3,(H,23,24)
InChIKeyUHQRNZRDYYKRAS-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.21
Rot. Bonds9

About [2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 4-butoxybenzoate

[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 4-butoxybenzoate (PubChem CID 50929534) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is [2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 4-butoxybenzoate
PubChem CID50929534
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)NC(C)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H27NO4/c1-4-5-14-26-20-12-10-19(11-13-20)22(25)27-15-21(24)23-17(3)18-8-6-16(2)7-9-18/h6-13,17H,4-5,14-15H2,1-3H3,(H,23,24)
InChIKeyUHQRNZRDYYKRAS-UHFFFAOYSA-N
XLogP4.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 95181177
[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 4-ethoxybenzoate
CID 50929640
[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 4-ethylbenzoate
CID 95181161
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980169
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 8580616
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 7758120
N-[1-(4-ethylphenyl)ethyl]-2-(4-methylphenoxy)acetamide
CID 17326918
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678944
[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 4-propoxybenzoate
CID 8842588
[2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 95181099
N-[(1R)-1-(4-methylphenyl)ethyl]-2-propoxyacetamide
CID 107941740
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(4-methylphenoxy)acetamide
CID 2632446

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 4-butoxybenzoate?
The IUPAC name of [2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 4-butoxybenzoate (CID 50929534) is [2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 4-butoxybenzoate.
What is the SMILES notation for [2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 4-butoxybenzoate?
The canonical SMILES for [2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)OCC(=O)NC(C)c2ccc(C)cc2)cc1.
What is the InChIKey of [2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 4-butoxybenzoate?
The InChIKey is UHQRNZRDYYKRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-4-5-14-26-20-12-10-19(11-13-20)22(25)27-15-21(24)23-17(3)18-8-6-16(2)7-9-18/h6-13,17H,4-5,14-15H2,1-3H3,(H,23,24).
What are the key properties of [2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 4-butoxybenzoate?
[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 4-butoxybenzoate has a molecular weight of 369.46 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 4-butoxybenzoate is sourced from PubChem (CID 50929534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).