4-hydroxybutyl 4-[(3-ethoxy-3-oxopropyl)amino]benzoate

C16H23NO5 — CID 21163287

IUPAC4-hydroxybutyl 4-[(3-ethoxy-3-oxopropyl)amino]benzoate
SMILESCCOC(=O)CCNc1ccc(C(=O)OCCCCO)cc1
InChIInChI=1S/C16H23NO5/c1-2-21-15(19)9-10-17-14-7-5-13(6-8-14)16(20)22-12-4-3-11-18/h5-8,17-18H,2-4,9-12H2,1H3
InChIKeySMEOMDZBWSWRQN-UHFFFAOYSA-N
MW309.36 g/mol
LogP1.98
Rot. Bonds10

About 4-hydroxybutyl 4-[(3-ethoxy-3-oxopropyl)amino]benzoate

4-hydroxybutyl 4-[(3-ethoxy-3-oxopropyl)amino]benzoate (PubChem CID 21163287) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 4-hydroxybutyl 4-[(3-ethoxy-3-oxopropyl)amino]benzoate.

Molecular Properties

Compound Name4-hydroxybutyl 4-[(3-ethoxy-3-oxopropyl)amino]benzoate
PubChem CID21163287
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name4-hydroxybutyl 4-[(3-ethoxy-3-oxopropyl)amino]benzoate
SMILESCCOC(=O)CCNc1ccc(C(=O)OCCCCO)cc1
InChIInChI=1S/C16H23NO5/c1-2-21-15(19)9-10-17-14-7-5-13(6-8-14)16(20)22-12-4-3-11-18/h5-8,17-18H,2-4,9-12H2,1H3
InChIKeySMEOMDZBWSWRQN-UHFFFAOYSA-N
XLogP1.98
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxybutyl 4-(hexadecylamino)benzoate
CID 13019378
(3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate
CID 23457838
propyl 4-[(3-methoxy-3-oxopropyl)amino]benzoate
CID 82316616
ethyl 3-(4-methylanilino)propanoate
CID 23052674
(3-ethoxy-3-oxopropyl) 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 70600311
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
ethyl 3-anilinopropanoate
CID 10910393
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol
CID 161159197
ethyl 4-(4-carbamoylanilino)butanoate
CID 60679098
ethyl 4-[(16-methoxy-16-oxohexadecyl)amino]benzoate
CID 21163354
ethyl 4-(5-hydroxypentanoylamino)benzoate
CID 79199550
6-[4-[4-[4-[4-(4-hydroxybutoxycarbonyl)benzoyl]oxybutoxycarbonyl]benzoyl]oxybutoxy]-6-oxohexanoic acid
CID 170523791

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl 4-[(3-ethoxy-3-oxopropyl)amino]benzoate?
The IUPAC name of 4-hydroxybutyl 4-[(3-ethoxy-3-oxopropyl)amino]benzoate (CID 21163287) is 4-hydroxybutyl 4-[(3-ethoxy-3-oxopropyl)amino]benzoate.
What is the SMILES notation for 4-hydroxybutyl 4-[(3-ethoxy-3-oxopropyl)amino]benzoate?
The canonical SMILES for 4-hydroxybutyl 4-[(3-ethoxy-3-oxopropyl)amino]benzoate is CCOC(=O)CCNc1ccc(C(=O)OCCCCO)cc1.
What is the InChIKey of 4-hydroxybutyl 4-[(3-ethoxy-3-oxopropyl)amino]benzoate?
The InChIKey is SMEOMDZBWSWRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-2-21-15(19)9-10-17-14-7-5-13(6-8-14)16(20)22-12-4-3-11-18/h5-8,17-18H,2-4,9-12H2,1H3.
What are the key properties of 4-hydroxybutyl 4-[(3-ethoxy-3-oxopropyl)amino]benzoate?
4-hydroxybutyl 4-[(3-ethoxy-3-oxopropyl)amino]benzoate has a molecular weight of 309.36 g/mol, XLogP of 1.98, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl 4-[(3-ethoxy-3-oxopropyl)amino]benzoate is sourced from PubChem (CID 21163287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).