2-[di(propan-2-yl)amino]ethyl 9H-xanthene-9-carboxylate;hydrochloride

C22H28ClNO3 — CID 169438672

IUPAC2-[di(propan-2-yl)amino]ethyl 9H-xanthene-9-carboxylate;hydrochloride
SMILESCC(C)N(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C.Cl
InChIInChI=1S/C22H27NO3.ClH/c1-15(2)23(16(3)4)13-14-25-22(24)21-17-9-5-7-11-19(17)26-20-12-8-6-10-18(20)21;/h5-12,15-16,21H,13-14H2,1-4H3;1H
InChIKeyVICHUCJAQOBPSX-UHFFFAOYSA-N
MW389.92 g/mol
LogP5.01
Rot. Bonds6

About 2-[di(propan-2-yl)amino]ethyl 9H-xanthene-9-carboxylate;hydrochloride

2-[di(propan-2-yl)amino]ethyl 9H-xanthene-9-carboxylate;hydrochloride (PubChem CID 169438672) has the molecular formula C22H28ClNO3 and a molecular weight of 389.92 g/mol. Its IUPAC name is 2-[di(propan-2-yl)amino]ethyl 9H-xanthene-9-carboxylate;hydrochloride.

Molecular Properties

Compound Name2-[di(propan-2-yl)amino]ethyl 9H-xanthene-9-carboxylate;hydrochloride
PubChem CID169438672
Molecular FormulaC22H28ClNO3
Molecular Weight389.92 g/mol
Exact Mass389.18
IUPAC Name2-[di(propan-2-yl)amino]ethyl 9H-xanthene-9-carboxylate;hydrochloride
SMILESCC(C)N(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C.Cl
InChIInChI=1S/C22H27NO3.ClH/c1-15(2)23(16(3)4)13-14-25-22(24)21-17-9-5-7-11-19(17)26-20-12-8-6-10-18(20)21;/h5-12,15-16,21H,13-14H2,1-4H3;1H
InChIKeyVICHUCJAQOBPSX-UHFFFAOYSA-N
XLogP5.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.92
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(dimethylamino)propyl 9H-xanthene-9-carboxylate
CID 661681
2-[tert-butyl(methyl)amino]ethyl 9H-xanthene-9-carboxylate chloride
CID 53314349
3-iodopropyl 9H-xanthene-9-carboxylate
CID 59786786
[2-oxo-2-(pentan-3-ylamino)ethyl] 9H-xanthene-9-carboxylate
CID 5023194
[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 9201548
2-(4-fluorophenoxy)ethyl 9H-xanthene-9-carboxylate
CID 7706701
2-(2,6-dichlorophenoxy)ethyl 9H-xanthene-9-carboxylate
CID 7716784
1-(trimethylazaniumyl)propan-2-yl-(9H-xanthene-9-carbonyloxy)phosphanide
CID 87792609
ethyl 2-oxo-3H-1-benzofuran-3-carboxylate
CID 12858903
2-methyl-1-(9H-xanthen-9-yl)propan-1-one
CID 79299133
2-(diethylamino)ethyl 9H-fluorene-9-carboxylate;hydrochloride
CID 11058
1,2-oxazol-5-ylmethyl 9H-xanthene-9-carboxylate
CID 75401895

Frequently Asked Questions

What is the IUPAC name of 2-[di(propan-2-yl)amino]ethyl 9H-xanthene-9-carboxylate;hydrochloride?
The IUPAC name of 2-[di(propan-2-yl)amino]ethyl 9H-xanthene-9-carboxylate;hydrochloride (CID 169438672) is 2-[di(propan-2-yl)amino]ethyl 9H-xanthene-9-carboxylate;hydrochloride.
What is the SMILES notation for 2-[di(propan-2-yl)amino]ethyl 9H-xanthene-9-carboxylate;hydrochloride?
The canonical SMILES for 2-[di(propan-2-yl)amino]ethyl 9H-xanthene-9-carboxylate;hydrochloride is CC(C)N(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C.Cl.
What is the InChIKey of 2-[di(propan-2-yl)amino]ethyl 9H-xanthene-9-carboxylate;hydrochloride?
The InChIKey is VICHUCJAQOBPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3.ClH/c1-15(2)23(16(3)4)13-14-25-22(24)21-17-9-5-7-11-19(17)26-20-12-8-6-10-18(20)21;/h5-12,15-16,21H,13-14H2,1-4H3;1H.
What are the key properties of 2-[di(propan-2-yl)amino]ethyl 9H-xanthene-9-carboxylate;hydrochloride?
2-[di(propan-2-yl)amino]ethyl 9H-xanthene-9-carboxylate;hydrochloride has a molecular weight of 389.92 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[di(propan-2-yl)amino]ethyl 9H-xanthene-9-carboxylate;hydrochloride is sourced from PubChem (CID 169438672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).