2-[tert-butyl(methyl)amino]ethyl 9H-xanthene-9-carboxylate chloride

C21H25ClNO3- — CID 53314349

IUPAC2-[tert-butyl(methyl)amino]ethyl 9H-xanthene-9-carboxylate chloride
SMILESCN(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)(C)C.[Cl-]
InChIInChI=1S/C21H25NO3.ClH/c1-21(2,3)22(4)13-14-24-20(23)19-15-9-5-7-11-17(15)25-18-12-8-6-10-16(18)19;/h5-12,19H,13-14H2,1-4H3;1H/p-1
InChIKeyKSDWLXDRNGBZAF-UHFFFAOYSA-M
MW374.89 g/mol
LogP1.20
Rot. Bonds4

About 2-[tert-butyl(methyl)amino]ethyl 9H-xanthene-9-carboxylate chloride

2-[tert-butyl(methyl)amino]ethyl 9H-xanthene-9-carboxylate chloride (PubChem CID 53314349) has the molecular formula C21H25ClNO3- and a molecular weight of 374.89 g/mol. Its IUPAC name is 2-[tert-butyl(methyl)amino]ethyl 9H-xanthene-9-carboxylate chloride.

Molecular Properties

Compound Name2-[tert-butyl(methyl)amino]ethyl 9H-xanthene-9-carboxylate chloride
PubChem CID53314349
Molecular FormulaC21H25ClNO3-
Molecular Weight374.89 g/mol
Exact Mass374.15
IUPAC Name2-[tert-butyl(methyl)amino]ethyl 9H-xanthene-9-carboxylate chloride
SMILESCN(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)(C)C.[Cl-]
InChIInChI=1S/C21H25NO3.ClH/c1-21(2,3)22(4)13-14-24-20(23)19-15-9-5-7-11-17(15)25-18-12-8-6-10-16(18)19;/h5-12,19H,13-14H2,1-4H3;1H/p-1
InChIKeyKSDWLXDRNGBZAF-UHFFFAOYSA-M
XLogP1.20
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(dimethylamino)propyl 9H-xanthene-9-carboxylate
CID 661681
2-[di(propan-2-yl)amino]ethyl 9H-xanthene-9-carboxylate;hydrochloride
CID 169438672
3-iodopropyl 9H-xanthene-9-carboxylate
CID 59786786
cyclohexylmethyl 9H-xanthene-9-carboxylate
CID 7716785
2-(4-fluorophenoxy)ethyl 9H-xanthene-9-carboxylate
CID 7706701
2-(2,6-dichlorophenoxy)ethyl 9H-xanthene-9-carboxylate
CID 7716784
ethyl 2-oxo-3H-1-benzofuran-3-carboxylate
CID 12858903
(4-tert-butylphenyl) 9H-xanthene-9-carboxylate
CID 2801648
1,2-oxazol-5-ylmethyl 9H-xanthene-9-carboxylate
CID 75401895
3-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propyl 9H-xanthene-9-carboxylate;dihydrochloride
CID 15572550
ethyl (9S)-1-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-9H-xanthene-9-carboxylate
CID 70968289
(4-oxo-4-thiophen-2-ylbutyl) 9H-xanthene-9-carboxylate
CID 7706712

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(methyl)amino]ethyl 9H-xanthene-9-carboxylate chloride?
The IUPAC name of 2-[tert-butyl(methyl)amino]ethyl 9H-xanthene-9-carboxylate chloride (CID 53314349) is 2-[tert-butyl(methyl)amino]ethyl 9H-xanthene-9-carboxylate chloride.
What is the SMILES notation for 2-[tert-butyl(methyl)amino]ethyl 9H-xanthene-9-carboxylate chloride?
The canonical SMILES for 2-[tert-butyl(methyl)amino]ethyl 9H-xanthene-9-carboxylate chloride is CN(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)(C)C.[Cl-].
What is the InChIKey of 2-[tert-butyl(methyl)amino]ethyl 9H-xanthene-9-carboxylate chloride?
The InChIKey is KSDWLXDRNGBZAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H25NO3.ClH/c1-21(2,3)22(4)13-14-24-20(23)19-15-9-5-7-11-17(15)25-18-12-8-6-10-16(18)19;/h5-12,19H,13-14H2,1-4H3;1H/p-1.
What are the key properties of 2-[tert-butyl(methyl)amino]ethyl 9H-xanthene-9-carboxylate chloride?
2-[tert-butyl(methyl)amino]ethyl 9H-xanthene-9-carboxylate chloride has a molecular weight of 374.89 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(methyl)amino]ethyl 9H-xanthene-9-carboxylate chloride is sourced from PubChem (CID 53314349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).