2,3-dihydroxypropyl 3-(2,3-dihydroxypropylamino)-4-propoxybenzoate

C16H25NO7 — CID 168594330

IUPAC2,3-dihydroxypropyl 3-(2,3-dihydroxypropylamino)-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OCC(O)CO)cc1NCC(O)CO
InChIInChI=1S/C16H25NO7/c1-2-5-23-15-4-3-11(16(22)24-10-13(21)9-19)6-14(15)17-7-12(20)8-18/h3-4,6,12-13,17-21H,2,5,7-10H2,1H3
InChIKeyKVTZDEPFBNNRKQ-UHFFFAOYSA-N
MW343.38 g/mol
LogP-0.25
Rot. Bonds11

About 2,3-dihydroxypropyl 3-(2,3-dihydroxypropylamino)-4-propoxybenzoate

2,3-dihydroxypropyl 3-(2,3-dihydroxypropylamino)-4-propoxybenzoate (PubChem CID 168594330) has the molecular formula C16H25NO7 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 3-(2,3-dihydroxypropylamino)-4-propoxybenzoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 3-(2,3-dihydroxypropylamino)-4-propoxybenzoate
PubChem CID168594330
Molecular FormulaC16H25NO7
Molecular Weight343.38 g/mol
Exact Mass343.16
IUPAC Name2,3-dihydroxypropyl 3-(2,3-dihydroxypropylamino)-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OCC(O)CO)cc1NCC(O)CO
InChIInChI=1S/C16H25NO7/c1-2-5-23-15-4-3-11(16(22)24-10-13(21)9-19)6-14(15)17-7-12(20)8-18/h3-4,6,12-13,17-21H,2,5,7-10H2,1H3
InChIKeyKVTZDEPFBNNRKQ-UHFFFAOYSA-N
XLogP-0.25
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 5-0.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

2,3-dihydroxypropyl 3-(2,2-dicyanoethenylamino)-4-propoxybenzoate
CID 168544992
2,3-dihydroxypropyl 3-(furan-2-yl)-4-propoxybenzoate
CID 168528271
diethyl 4-(2,3-dihydroxypropylamino)benzene-1,3-dicarboxylate
CID 168594671
3-(2-butoxyanilino)propane-1,2-diol
CID 168594733
methyl 4-(2,3-dihydroxypropylamino)-3-iodobenzoate
CID 168597515
[2-(methylamino)-2-oxoethyl] 3,4-dipropoxybenzoate
CID 8537066
3-(5-bromo-2-ethoxyanilino)propane-1,2-diol
CID 168596387
1-[4-(2,3-dihydroxypropylamino)-3-methoxyphenyl]ethanone
CID 168597111
2,3-dihydroxypropyl 4-(4-methylphenyl)benzoate
CID 71010789
2,3-dihydroxypropyl 4-propan-2-ylbenzoate
CID 155624588
3-(2,3-dihydroxypropylamino)-4-methyl-N-propylbenzamide
CID 168593224
methyl 3-formamido-4-propoxybenzoate
CID 135191960

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 3-(2,3-dihydroxypropylamino)-4-propoxybenzoate?
The IUPAC name of 2,3-dihydroxypropyl 3-(2,3-dihydroxypropylamino)-4-propoxybenzoate (CID 168594330) is 2,3-dihydroxypropyl 3-(2,3-dihydroxypropylamino)-4-propoxybenzoate.
What is the SMILES notation for 2,3-dihydroxypropyl 3-(2,3-dihydroxypropylamino)-4-propoxybenzoate?
The canonical SMILES for 2,3-dihydroxypropyl 3-(2,3-dihydroxypropylamino)-4-propoxybenzoate is CCCOc1ccc(C(=O)OCC(O)CO)cc1NCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 3-(2,3-dihydroxypropylamino)-4-propoxybenzoate?
The InChIKey is KVTZDEPFBNNRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO7/c1-2-5-23-15-4-3-11(16(22)24-10-13(21)9-19)6-14(15)17-7-12(20)8-18/h3-4,6,12-13,17-21H,2,5,7-10H2,1H3.
What are the key properties of 2,3-dihydroxypropyl 3-(2,3-dihydroxypropylamino)-4-propoxybenzoate?
2,3-dihydroxypropyl 3-(2,3-dihydroxypropylamino)-4-propoxybenzoate has a molecular weight of 343.38 g/mol, XLogP of -0.25, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 3-(2,3-dihydroxypropylamino)-4-propoxybenzoate is sourced from PubChem (CID 168594330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).