methyl 3-(2,3-diaminomorpholin-4-yl)benzoate

C12H17N3O3 — CID 174774066

IUPACmethyl 3-(2,3-diaminomorpholin-4-yl)benzoate
SMILESCOC(=O)c1cccc(N2CCOC(N)C2N)c1
InChIInChI=1S/C12H17N3O3/c1-17-12(16)8-3-2-4-9(7-8)15-5-6-18-11(14)10(15)13/h2-4,7,10-11H,5-6,13-14H2,1H3
InChIKeyFVQOJYSRYJUAOG-UHFFFAOYSA-N
MW251.29 g/mol
LogP-0.12
Rot. Bonds2

About methyl 3-(2,3-diaminomorpholin-4-yl)benzoate

methyl 3-(2,3-diaminomorpholin-4-yl)benzoate (PubChem CID 174774066) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is methyl 3-(2,3-diaminomorpholin-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2,3-diaminomorpholin-4-yl)benzoate
PubChem CID174774066
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Namemethyl 3-(2,3-diaminomorpholin-4-yl)benzoate
SMILESCOC(=O)c1cccc(N2CCOC(N)C2N)c1
InChIInChI=1S/C12H17N3O3/c1-17-12(16)8-3-2-4-9(7-8)15-5-6-18-11(14)10(15)13/h2-4,7,10-11H,5-6,13-14H2,1H3
InChIKeyFVQOJYSRYJUAOG-UHFFFAOYSA-N
XLogP-0.12
TPSA90.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-(2,3-diaminomorpholin-4-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl-3-amino-4-(1-piperidinyl)benzoate
CID 1250441
Metabutethamine
CID 11115
Methyl 3-{[(4-methyl-1-piperazinyl)carbonothioyl]amino}benzoate
CID 726423
Ethyl 3-{[(4-methylbenzyl)carbamothioyl]amino}benzoate
CID 970082
Methyl 3-amino-2-[(4-phenylpiperazin-1-yl)methyl]benzoate
CID 1475138
Ethyl 4-({[3-(morpholin-4-yl)propyl]carbamothioyl}amino)benzoate
CID 2731182
Methyl 3-amino-4-(4-methylpiperidin-1-yl)benzoate
CID 4079217
Methyl 4-[(morpholine-4-carbonyl)amino]benzoate
CID 645276
3-[3-(3,3-Diphenylpropyl)-3-(2-morpholin-4-ylethyl)ureido]benzoic acid isopropyl ester
CID 16737152
Tert-butyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate
CID 16737665
Methyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate
CID 16738376
Methyl 3-[[3,3-diphenylpropyl(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate
CID 69026659

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-diaminomorpholin-4-yl)benzoate?
The IUPAC name of methyl 3-(2,3-diaminomorpholin-4-yl)benzoate (CID 174774066) is methyl 3-(2,3-diaminomorpholin-4-yl)benzoate.
What is the SMILES notation for methyl 3-(2,3-diaminomorpholin-4-yl)benzoate?
The canonical SMILES for methyl 3-(2,3-diaminomorpholin-4-yl)benzoate is COC(=O)c1cccc(N2CCOC(N)C2N)c1.
What is the InChIKey of methyl 3-(2,3-diaminomorpholin-4-yl)benzoate?
The InChIKey is FVQOJYSRYJUAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-17-12(16)8-3-2-4-9(7-8)15-5-6-18-11(14)10(15)13/h2-4,7,10-11H,5-6,13-14H2,1H3.
What are the key properties of methyl 3-(2,3-diaminomorpholin-4-yl)benzoate?
methyl 3-(2,3-diaminomorpholin-4-yl)benzoate has a molecular weight of 251.29 g/mol, XLogP of -0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-diaminomorpholin-4-yl)benzoate is sourced from PubChem (CID 174774066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).