2-(diethylamino)ethyl 4-[[4-(3,3-dimethylbut-1-ynyl)benzoyl]amino]benzoate

C26H32N2O3 — CID 11718721

IUPAC2-(diethylamino)ethyl 4-[[4-(3,3-dimethylbut-1-ynyl)benzoyl]amino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)c2ccc(C#CC(C)(C)C)cc2)cc1
InChIInChI=1S/C26H32N2O3/c1-6-28(7-2)18-19-31-25(30)22-12-14-23(15-13-22)27-24(29)21-10-8-20(9-11-21)16-17-26(3,4)5/h8-15H,6-7,18-19H2,1-5H3,(H,27,29)
InChIKeyHNMKWRUKQCCKNR-UHFFFAOYSA-N
MW420.55 g/mol
LogP4.84
Rot. Bonds8

About 2-(diethylamino)ethyl 4-[[4-(3,3-dimethylbut-1-ynyl)benzoyl]amino]benzoate

2-(diethylamino)ethyl 4-[[4-(3,3-dimethylbut-1-ynyl)benzoyl]amino]benzoate (PubChem CID 11718721) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[[4-(3,3-dimethylbut-1-ynyl)benzoyl]amino]benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-[[4-(3,3-dimethylbut-1-ynyl)benzoyl]amino]benzoate
PubChem CID11718721
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name2-(diethylamino)ethyl 4-[[4-(3,3-dimethylbut-1-ynyl)benzoyl]amino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)c2ccc(C#CC(C)(C)C)cc2)cc1
InChIInChI=1S/C26H32N2O3/c1-6-28(7-2)18-19-31-25(30)22-12-14-23(15-13-22)27-24(29)21-10-8-20(9-11-21)16-17-26(3,4)5/h8-15H,6-7,18-19H2,1-5H3,(H,27,29)
InChIKeyHNMKWRUKQCCKNR-UHFFFAOYSA-N
XLogP4.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(diethylamino)ethyl 4-[[4-(3,3-dimethylbut-1-ynyl)benzoyl]amino]benzoate with MolForge

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Related Compounds

2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate
CID 26846
2-(diethylamino)ethyl 4-tert-butylbenzoate;hydrochloride
CID 2929493
2-(diethylamino)ethyl 4-(thiophene-2-carbonylamino)benzoate
CID 4164579
2-(diethylamino)ethyl 4-[(4-methylthiadiazole-5-carbonyl)amino]benzoate
CID 21008218
6-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-6-oxohexanoic acid
CID 178072250
azane;2-(diethylamino)ethyl 4-aminobenzoate;platinum(2+);dichloride
CID 11756955
2-(diethylamino)ethyl 4-aminobenzoate;hectahydrochloride
CID 173229201
azane;2-(diethylamino)ethyl 4-aminobenzoate;platinum(2+);dichloride;hydrochloride
CID 3073386
2-[3-[[4-[2-(diethylamino)ethoxycarbonyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504125
2-(diethylamino)ethyl 4-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 2087793
[4-[2-(diethylamino)ethoxycarbonyl]phenyl]azanium chloride
CID 43833393
2-(diethylamino)ethyl 4-[(4-methyl-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
CID 4153056

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-[[4-(3,3-dimethylbut-1-ynyl)benzoyl]amino]benzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-[[4-(3,3-dimethylbut-1-ynyl)benzoyl]amino]benzoate (CID 11718721) is 2-(diethylamino)ethyl 4-[[4-(3,3-dimethylbut-1-ynyl)benzoyl]amino]benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-[[4-(3,3-dimethylbut-1-ynyl)benzoyl]amino]benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-[[4-(3,3-dimethylbut-1-ynyl)benzoyl]amino]benzoate is CCN(CC)CCOC(=O)c1ccc(NC(=O)c2ccc(C#CC(C)(C)C)cc2)cc1.
What is the InChIKey of 2-(diethylamino)ethyl 4-[[4-(3,3-dimethylbut-1-ynyl)benzoyl]amino]benzoate?
The InChIKey is HNMKWRUKQCCKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-6-28(7-2)18-19-31-25(30)22-12-14-23(15-13-22)27-24(29)21-10-8-20(9-11-21)16-17-26(3,4)5/h8-15H,6-7,18-19H2,1-5H3,(H,27,29).
What are the key properties of 2-(diethylamino)ethyl 4-[[4-(3,3-dimethylbut-1-ynyl)benzoyl]amino]benzoate?
2-(diethylamino)ethyl 4-[[4-(3,3-dimethylbut-1-ynyl)benzoyl]amino]benzoate has a molecular weight of 420.55 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-[[4-(3,3-dimethylbut-1-ynyl)benzoyl]amino]benzoate is sourced from PubChem (CID 11718721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).