2-(diethylamino)ethyl 4-aminobenzoate;2-hydroxybenzoic acid;urea

C21H30N4O6 — CID 70631894

IUPAC2-(diethylamino)ethyl 4-aminobenzoate;2-hydroxybenzoic acid;urea
SMILESCCN(CC)CCOC(=O)c1ccc(N)cc1.NC(N)=O.O=C(O)c1ccccc1O
InChIInChI=1S/C13H20N2O2.C7H6O3.CH4N2O/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;8-6-4-2-1-3-5(6)7(9)10;2-1(3)4/h5-8H,3-4,9-10,14H2,1-2H3;1-4,8H,(H,9,10);(H4,2,3,4)
InChIKeyHBVWJYAPCOTULV-UHFFFAOYSA-N
MW434.49 g/mol
LogP1.88
Rot. Bonds7

About 2-(diethylamino)ethyl 4-aminobenzoate;2-hydroxybenzoic acid;urea

2-(diethylamino)ethyl 4-aminobenzoate;2-hydroxybenzoic acid;urea (PubChem CID 70631894) has the molecular formula C21H30N4O6 and a molecular weight of 434.49 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-aminobenzoate;2-hydroxybenzoic acid;urea.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-aminobenzoate;2-hydroxybenzoic acid;urea
PubChem CID70631894
Molecular FormulaC21H30N4O6
Molecular Weight434.49 g/mol
Exact Mass434.22
IUPAC Name2-(diethylamino)ethyl 4-aminobenzoate;2-hydroxybenzoic acid;urea
SMILESCCN(CC)CCOC(=O)c1ccc(N)cc1.NC(N)=O.O=C(O)c1ccccc1O
InChIInChI=1S/C13H20N2O2.C7H6O3.CH4N2O/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;8-6-4-2-1-3-5(6)7(9)10;2-1(3)4/h5-8H,3-4,9-10,14H2,1-2H3;1-4,8H,(H,9,10);(H4,2,3,4)
InChIKeyHBVWJYAPCOTULV-UHFFFAOYSA-N
XLogP1.88
TPSA182.20 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 51.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(diethylamino)ethyl 4-aminobenzoate;hectahydrochloride
CID 173229201
2-(diethylamino)ethyl 4-aminobenzoate tetrafluoroborate
CID 138319577
azane;2-(diethylamino)ethyl 4-aminobenzoate;platinum(2+);dichloride
CID 11756955
azane;2-(diethylamino)ethyl 4-aminobenzoate;platinum(2+);dichloride;hydrochloride
CID 3073386
2-(diethylamino)ethyl 4-aminobenzoate azide
CID 20841990
2-[2-[2-[2-(diethylamino)ethoxy]ethoxy]ethoxy]ethyl 4-aminobenzoate;hydrochloride
CID 131884291
4-(diethylamino)butyl 4-aminobenzoate;hydrochloride
CID 131875080
benzene-1,4-diamine;2-hydroxybenzoic acid
CID 162016766
2-(diethylamino)ethyl 4-amino-2-chlorobenzoate;ethyl 4-aminobenzoate
CID 67420819
O-[2-(diethylamino)ethyl] 2-hydroxybenzenecarbothioate
CID 136502075
[2-[2-(diethylamino)ethoxycarbonyl]phenyl] 2-hydroxybenzoate;hydrochloride
CID 168984736
2-[6-[2-(4-benzoylbenzoyl)oxyethyl-ethylamino]hexyl-ethylamino]ethyl 4-benzoylbenzoate
CID 58194625

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-aminobenzoate;2-hydroxybenzoic acid;urea?
The IUPAC name of 2-(diethylamino)ethyl 4-aminobenzoate;2-hydroxybenzoic acid;urea (CID 70631894) is 2-(diethylamino)ethyl 4-aminobenzoate;2-hydroxybenzoic acid;urea.
What is the SMILES notation for 2-(diethylamino)ethyl 4-aminobenzoate;2-hydroxybenzoic acid;urea?
The canonical SMILES for 2-(diethylamino)ethyl 4-aminobenzoate;2-hydroxybenzoic acid;urea is CCN(CC)CCOC(=O)c1ccc(N)cc1.NC(N)=O.O=C(O)c1ccccc1O.
What is the InChIKey of 2-(diethylamino)ethyl 4-aminobenzoate;2-hydroxybenzoic acid;urea?
The InChIKey is HBVWJYAPCOTULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2.C7H6O3.CH4N2O/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;8-6-4-2-1-3-5(6)7(9)10;2-1(3)4/h5-8H,3-4,9-10,14H2,1-2H3;1-4,8H,(H,9,10);(H4,2,3,4).
What are the key properties of 2-(diethylamino)ethyl 4-aminobenzoate;2-hydroxybenzoic acid;urea?
2-(diethylamino)ethyl 4-aminobenzoate;2-hydroxybenzoic acid;urea has a molecular weight of 434.49 g/mol, XLogP of 1.88, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-aminobenzoate;2-hydroxybenzoic acid;urea is sourced from PubChem (CID 70631894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).