methyl 3-[3-(dimethylamino)-6-(methylaminomethyl)-9H-xanthen-9-yl]benzoate

C25H26N2O3 — CID 59141356

IUPACmethyl 3-[3-(dimethylamino)-6-(methylaminomethyl)-9H-xanthen-9-yl]benzoate
SMILESCNCc1ccc2c(c1)Oc1cc(N(C)C)ccc1C2c1cccc(C(=O)OC)c1
InChIInChI=1S/C25H26N2O3/c1-26-15-16-8-10-20-22(12-16)30-23-14-19(27(2)3)9-11-21(23)24(20)17-6-5-7-18(13-17)25(28)29-4/h5-14,24,26H,15H2,1-4H3
InChIKeyVQTNNWLXQAGFOF-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.54
Rot. Bonds5

About methyl 3-[3-(dimethylamino)-6-(methylaminomethyl)-9H-xanthen-9-yl]benzoate

methyl 3-[3-(dimethylamino)-6-(methylaminomethyl)-9H-xanthen-9-yl]benzoate (PubChem CID 59141356) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is methyl 3-[3-(dimethylamino)-6-(methylaminomethyl)-9H-xanthen-9-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(dimethylamino)-6-(methylaminomethyl)-9H-xanthen-9-yl]benzoate
PubChem CID59141356
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Namemethyl 3-[3-(dimethylamino)-6-(methylaminomethyl)-9H-xanthen-9-yl]benzoate
SMILESCNCc1ccc2c(c1)Oc1cc(N(C)C)ccc1C2c1cccc(C(=O)OC)c1
InChIInChI=1S/C25H26N2O3/c1-26-15-16-8-10-20-22(12-16)30-23-14-19(27(2)3)9-11-21(23)24(20)17-6-5-7-18(13-17)25(28)29-4/h5-14,24,26H,15H2,1-4H3
InChIKeyVQTNNWLXQAGFOF-UHFFFAOYSA-N
XLogP4.54
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[3,6-bis(methylamino)-9H-xanthen-9-yl]benzoate
CID 70946656
methyl 2-[[3,6-bis(dimethylamino)-9H-xanthen-9-yl]sulfanyl]benzoate
CID 69278317
methyl 3-(dioxiran-3-yl)benzoate
CID 174371553
methyl 3-[3-(1-hydroxypropyl)oxiran-2-yl]benzoate
CID 19606874
N,N-dimethyl-3-(methylaminomethyl)benzamide
CID 83814364
methyl 3-(hydrazinylmethyl)benzoate;hydrochloride
CID 67019529
[3-[2-amino-3-cyano-7-(dimethylamino)-4H-chromen-4-yl]phenyl] 2-methylbutanoate
CID 10111042
(2-hydroxy-3-iodopropyl) 3-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate
CID 163695863
methyl 3-cyclohexylbenzoate
CID 67160762
methyl 3-(N,4-dimethylanilino)benzoate
CID 11644561
methyl 3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate
CID 108956329
methyl 4-[[3-(methylaminomethyl)phenoxy]methyl]benzoate
CID 60883533

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(dimethylamino)-6-(methylaminomethyl)-9H-xanthen-9-yl]benzoate?
The IUPAC name of methyl 3-[3-(dimethylamino)-6-(methylaminomethyl)-9H-xanthen-9-yl]benzoate (CID 59141356) is methyl 3-[3-(dimethylamino)-6-(methylaminomethyl)-9H-xanthen-9-yl]benzoate.
What is the SMILES notation for methyl 3-[3-(dimethylamino)-6-(methylaminomethyl)-9H-xanthen-9-yl]benzoate?
The canonical SMILES for methyl 3-[3-(dimethylamino)-6-(methylaminomethyl)-9H-xanthen-9-yl]benzoate is CNCc1ccc2c(c1)Oc1cc(N(C)C)ccc1C2c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[3-(dimethylamino)-6-(methylaminomethyl)-9H-xanthen-9-yl]benzoate?
The InChIKey is VQTNNWLXQAGFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-26-15-16-8-10-20-22(12-16)30-23-14-19(27(2)3)9-11-21(23)24(20)17-6-5-7-18(13-17)25(28)29-4/h5-14,24,26H,15H2,1-4H3.
What are the key properties of methyl 3-[3-(dimethylamino)-6-(methylaminomethyl)-9H-xanthen-9-yl]benzoate?
methyl 3-[3-(dimethylamino)-6-(methylaminomethyl)-9H-xanthen-9-yl]benzoate has a molecular weight of 402.49 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(dimethylamino)-6-(methylaminomethyl)-9H-xanthen-9-yl]benzoate is sourced from PubChem (CID 59141356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).