benzyl 3,7-bis(diethylamino)phenoxazine-10-carboxylate

C28H33N3O3 — CID 11259695

IUPACbenzyl 3,7-bis(diethylamino)phenoxazine-10-carboxylate
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1N2C(=O)OCc1ccccc1
InChIInChI=1S/C28H33N3O3/c1-5-29(6-2)22-14-16-24-26(18-22)34-27-19-23(30(7-3)8-4)15-17-25(27)31(24)28(32)33-20-21-12-10-9-11-13-21/h9-19H,5-8,20H2,1-4H3
InChIKeyBZGGCJQAGZMBGB-UHFFFAOYSA-N
MW459.59 g/mol
LogP6.96
Rot. Bonds8

About benzyl 3,7-bis(diethylamino)phenoxazine-10-carboxylate

benzyl 3,7-bis(diethylamino)phenoxazine-10-carboxylate (PubChem CID 11259695) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is benzyl 3,7-bis(diethylamino)phenoxazine-10-carboxylate.

Molecular Properties

Compound Namebenzyl 3,7-bis(diethylamino)phenoxazine-10-carboxylate
PubChem CID11259695
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Namebenzyl 3,7-bis(diethylamino)phenoxazine-10-carboxylate
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1N2C(=O)OCc1ccccc1
InChIInChI=1S/C28H33N3O3/c1-5-29(6-2)22-14-16-24-26(18-22)34-27-19-23(30(7-3)8-4)15-17-25(27)31(24)28(32)33-20-21-12-10-9-11-13-21/h9-19H,5-8,20H2,1-4H3
InChIKeyBZGGCJQAGZMBGB-UHFFFAOYSA-N
XLogP6.96
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 133060509
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 2H-azete-1-carboxylate
CID 140983848
benzyl N-benzyl-N-ethylcarbamate
CID 70968693
benzyl N-ethoxy-N-phenylcarbamate
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dibenzyl triazole-1,5-dicarboxylate
CID 170210626
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CID 142904428
[4-(diethylamino)phenyl]-(3-phenylmethoxyazetidin-1-yl)methanone
CID 118786113
1-O-benzyl 7-O-ethyl 5-oxo-3,4-dihydro-2H-1-benzazepine-1,7-dicarboxylate
CID 162403341
benzyl N-amino-N-phenylcarbamate
CID 54267520
benzyl 2-methylsulfanylacetate
CID 89146896
benzyl aziridine-1-carboxylate;silane
CID 158496499

Frequently Asked Questions

What is the IUPAC name of benzyl 3,7-bis(diethylamino)phenoxazine-10-carboxylate?
The IUPAC name of benzyl 3,7-bis(diethylamino)phenoxazine-10-carboxylate (CID 11259695) is benzyl 3,7-bis(diethylamino)phenoxazine-10-carboxylate.
What is the SMILES notation for benzyl 3,7-bis(diethylamino)phenoxazine-10-carboxylate?
The canonical SMILES for benzyl 3,7-bis(diethylamino)phenoxazine-10-carboxylate is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3,7-bis(diethylamino)phenoxazine-10-carboxylate?
The InChIKey is BZGGCJQAGZMBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-5-29(6-2)22-14-16-24-26(18-22)34-27-19-23(30(7-3)8-4)15-17-25(27)31(24)28(32)33-20-21-12-10-9-11-13-21/h9-19H,5-8,20H2,1-4H3.
What are the key properties of benzyl 3,7-bis(diethylamino)phenoxazine-10-carboxylate?
benzyl 3,7-bis(diethylamino)phenoxazine-10-carboxylate has a molecular weight of 459.59 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,7-bis(diethylamino)phenoxazine-10-carboxylate is sourced from PubChem (CID 11259695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).