2-(diethylamino)ethyl 4-[3-[4-[2-(diethylamino)ethoxycarbonyl]phenyl]propyl]benzoate

C29H42N2O4 — CID 24835252

IUPAC2-(diethylamino)ethyl 4-[3-[4-[2-(diethylamino)ethoxycarbonyl]phenyl]propyl]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(CCCc2ccc(C(=O)OCCN(CC)CC)cc2)cc1
InChIInChI=1S/C29H42N2O4/c1-5-30(6-2)20-22-34-28(32)26-16-12-24(13-17-26)10-9-11-25-14-18-27(19-15-25)29(33)35-23-21-31(7-3)8-4/h12-19H,5-11,20-23H2,1-4H3
InChIKeyKEEBAPNYJCNUTI-UHFFFAOYSA-N
MW482.67 g/mol
LogP4.86
Rot. Bonds16

About 2-(diethylamino)ethyl 4-[3-[4-[2-(diethylamino)ethoxycarbonyl]phenyl]propyl]benzoate

2-(diethylamino)ethyl 4-[3-[4-[2-(diethylamino)ethoxycarbonyl]phenyl]propyl]benzoate (PubChem CID 24835252) has the molecular formula C29H42N2O4 and a molecular weight of 482.67 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[3-[4-[2-(diethylamino)ethoxycarbonyl]phenyl]propyl]benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-[3-[4-[2-(diethylamino)ethoxycarbonyl]phenyl]propyl]benzoate
PubChem CID24835252
Molecular FormulaC29H42N2O4
Molecular Weight482.67 g/mol
Exact Mass482.31
IUPAC Name2-(diethylamino)ethyl 4-[3-[4-[2-(diethylamino)ethoxycarbonyl]phenyl]propyl]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(CCCc2ccc(C(=O)OCCN(CC)CC)cc2)cc1
InChIInChI=1S/C29H42N2O4/c1-5-30(6-2)20-22-34-28(32)26-16-12-24(13-17-26)10-9-11-25-14-18-27(19-15-25)29(33)35-23-21-31(7-3)8-4/h12-19H,5-11,20-23H2,1-4H3
InChIKeyKEEBAPNYJCNUTI-UHFFFAOYSA-N
XLogP4.86
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.67
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(diethylamino)ethyl 4-aminobenzoate;hectahydrochloride
CID 173229201
[4-[2-(diethylamino)ethoxycarbonyl]phenyl]azanium chloride
CID 43833393
azane;2-(diethylamino)ethyl 4-aminobenzoate;platinum(2+);dichloride
CID 11756955
2-(diethylamino)ethyl 4-tert-butylbenzoate;hydrochloride
CID 2929493
2-(diethylamino)ethyl 4-aminobenzoate tetrafluoroborate
CID 138319577
2-(diethylamino)ethyl 4-aminobenzoate azide
CID 20841990
azane;2-(diethylamino)ethyl 4-aminobenzoate;platinum(2+);dichloride;hydrochloride
CID 3073386
2-[2-[2-[2-(diethylamino)ethoxy]ethoxy]ethoxy]ethyl 4-aminobenzoate;hydrochloride
CID 131884291
2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate
CID 26846
2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride
CID 12718038
hexadecyl 4-butylbenzoate
CID 530539
heptyl 4-butylbenzoate
CID 530533

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-[3-[4-[2-(diethylamino)ethoxycarbonyl]phenyl]propyl]benzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-[3-[4-[2-(diethylamino)ethoxycarbonyl]phenyl]propyl]benzoate (CID 24835252) is 2-(diethylamino)ethyl 4-[3-[4-[2-(diethylamino)ethoxycarbonyl]phenyl]propyl]benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-[3-[4-[2-(diethylamino)ethoxycarbonyl]phenyl]propyl]benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-[3-[4-[2-(diethylamino)ethoxycarbonyl]phenyl]propyl]benzoate is CCN(CC)CCOC(=O)c1ccc(CCCc2ccc(C(=O)OCCN(CC)CC)cc2)cc1.
What is the InChIKey of 2-(diethylamino)ethyl 4-[3-[4-[2-(diethylamino)ethoxycarbonyl]phenyl]propyl]benzoate?
The InChIKey is KEEBAPNYJCNUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O4/c1-5-30(6-2)20-22-34-28(32)26-16-12-24(13-17-26)10-9-11-25-14-18-27(19-15-25)29(33)35-23-21-31(7-3)8-4/h12-19H,5-11,20-23H2,1-4H3.
What are the key properties of 2-(diethylamino)ethyl 4-[3-[4-[2-(diethylamino)ethoxycarbonyl]phenyl]propyl]benzoate?
2-(diethylamino)ethyl 4-[3-[4-[2-(diethylamino)ethoxycarbonyl]phenyl]propyl]benzoate has a molecular weight of 482.67 g/mol, XLogP of 4.86, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-[3-[4-[2-(diethylamino)ethoxycarbonyl]phenyl]propyl]benzoate is sourced from PubChem (CID 24835252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).