methyl 3-[3,6-bis(methylamino)-9H-xanthen-9-yl]benzoate

C23H22N2O3 — CID 70946656

IUPACmethyl 3-[3,6-bis(methylamino)-9H-xanthen-9-yl]benzoate
SMILESCNc1ccc2c(c1)Oc1cc(NC)ccc1C2c1cccc(C(=O)OC)c1
InChIInChI=1S/C23H22N2O3/c1-24-16-7-9-18-20(12-16)28-21-13-17(25-2)8-10-19(21)22(18)14-5-4-6-15(11-14)23(26)27-3/h4-13,22,24-25H,1-3H3
InChIKeyGEOPWESZANCHJZ-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.84
Rot. Bonds4

About methyl 3-[3,6-bis(methylamino)-9H-xanthen-9-yl]benzoate

methyl 3-[3,6-bis(methylamino)-9H-xanthen-9-yl]benzoate (PubChem CID 70946656) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is methyl 3-[3,6-bis(methylamino)-9H-xanthen-9-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3,6-bis(methylamino)-9H-xanthen-9-yl]benzoate
PubChem CID70946656
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Namemethyl 3-[3,6-bis(methylamino)-9H-xanthen-9-yl]benzoate
SMILESCNc1ccc2c(c1)Oc1cc(NC)ccc1C2c1cccc(C(=O)OC)c1
InChIInChI=1S/C23H22N2O3/c1-24-16-7-9-18-20(12-16)28-21-13-17(25-2)8-10-19(21)22(18)14-5-4-6-15(11-14)23(26)27-3/h4-13,22,24-25H,1-3H3
InChIKeyGEOPWESZANCHJZ-UHFFFAOYSA-N
XLogP4.84
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-(dimethylamino)-6-(methylaminomethyl)-9H-xanthen-9-yl]benzoate
CID 59141356
methyl 3-(dioxiran-3-yl)benzoate
CID 174371553
methyl 3-cyclohexylbenzoate
CID 67160762
CID 70265363
CID 70265363
CID 159558349
CID 159558349
(2-hydroxy-3-iodopropyl) 3-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate
CID 163695863
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
methyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)benzoate
CID 167596857
trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate
CID 126722610
[amino-(3-methoxycarbonylphenyl)methylidene]-hydroxyazanium
CID 6347246
methyl 3-hydrazinylbenzoate;hydrochloride
CID 23285088
methyl 3-[(2R,4R)-4-amino-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate
CID 121301449

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,6-bis(methylamino)-9H-xanthen-9-yl]benzoate?
The IUPAC name of methyl 3-[3,6-bis(methylamino)-9H-xanthen-9-yl]benzoate (CID 70946656) is methyl 3-[3,6-bis(methylamino)-9H-xanthen-9-yl]benzoate.
What is the SMILES notation for methyl 3-[3,6-bis(methylamino)-9H-xanthen-9-yl]benzoate?
The canonical SMILES for methyl 3-[3,6-bis(methylamino)-9H-xanthen-9-yl]benzoate is CNc1ccc2c(c1)Oc1cc(NC)ccc1C2c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[3,6-bis(methylamino)-9H-xanthen-9-yl]benzoate?
The InChIKey is GEOPWESZANCHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-24-16-7-9-18-20(12-16)28-21-13-17(25-2)8-10-19(21)22(18)14-5-4-6-15(11-14)23(26)27-3/h4-13,22,24-25H,1-3H3.
What are the key properties of methyl 3-[3,6-bis(methylamino)-9H-xanthen-9-yl]benzoate?
methyl 3-[3,6-bis(methylamino)-9H-xanthen-9-yl]benzoate has a molecular weight of 374.44 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,6-bis(methylamino)-9H-xanthen-9-yl]benzoate is sourced from PubChem (CID 70946656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).