methyl 2-[2-(1,3-diamino-3-oxopropyl)phenyl]benzoate

C17H18N2O3 — CID 170876384

IUPACmethyl 2-[2-(1,3-diamino-3-oxopropyl)phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccccc1C(N)CC(N)=O
InChIInChI=1S/C17H18N2O3/c1-22-17(21)14-9-5-3-7-12(14)11-6-2-4-8-13(11)15(18)10-16(19)20/h2-9,15H,10,18H2,1H3,(H2,19,20)
InChIKeyGMBYPFYTFYURBG-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.02
Rot. Bonds5

About methyl 2-[2-(1,3-diamino-3-oxopropyl)phenyl]benzoate

methyl 2-[2-(1,3-diamino-3-oxopropyl)phenyl]benzoate (PubChem CID 170876384) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl 2-[2-(1,3-diamino-3-oxopropyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(1,3-diamino-3-oxopropyl)phenyl]benzoate
PubChem CID170876384
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Namemethyl 2-[2-(1,3-diamino-3-oxopropyl)phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccccc1C(N)CC(N)=O
InChIInChI=1S/C17H18N2O3/c1-22-17(21)14-9-5-3-7-12(14)11-6-2-4-8-13(11)15(18)10-16(19)20/h2-9,15H,10,18H2,1H3,(H2,19,20)
InChIKeyGMBYPFYTFYURBG-UHFFFAOYSA-N
XLogP2.02
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1,3-diamino-3-oxopropyl)phenyl]benzamide
CID 170876373
methyl 2-[(1S)-1-amino-2-fluoroethyl]benzoate
CID 171211043
methyl 2-[(1S)-1,3-diaminopropyl]benzoate
CID 171230647
methyl 2-[(1S)-1-aminoethyl]benzoate
CID 130987830
methyl 2-[(1S)-1-amino-4-methylpentyl]benzoate
CID 171230692
methyl 2-[(1S)-1-amino-3-hydroxypropyl]benzoate;hydrochloride
CID 171230700
methyl 2-[(1R)-1-amino-3,3-difluoropropyl]benzoate
CID 171313856
methyl 2-[(1S)-1,4-diaminobutyl]benzoate
CID 171230649
(3R)-3-amino-3-(2-chlorophenyl)propanamide;hydrochloride
CID 71755470
methyl 2-[(1R)-1-aminobut-3-enyl]benzoate;hydrochloride
CID 171211058
methyl 2-(2-amino-1-chloro-2-oxoethyl)benzoate
CID 174762965
methyl 2-(2-chlorophenyl)benzoate
CID 1393589

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,3-diamino-3-oxopropyl)phenyl]benzoate?
The IUPAC name of methyl 2-[2-(1,3-diamino-3-oxopropyl)phenyl]benzoate (CID 170876384) is methyl 2-[2-(1,3-diamino-3-oxopropyl)phenyl]benzoate.
What is the SMILES notation for methyl 2-[2-(1,3-diamino-3-oxopropyl)phenyl]benzoate?
The canonical SMILES for methyl 2-[2-(1,3-diamino-3-oxopropyl)phenyl]benzoate is COC(=O)c1ccccc1-c1ccccc1C(N)CC(N)=O.
What is the InChIKey of methyl 2-[2-(1,3-diamino-3-oxopropyl)phenyl]benzoate?
The InChIKey is GMBYPFYTFYURBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-22-17(21)14-9-5-3-7-12(14)11-6-2-4-8-13(11)15(18)10-16(19)20/h2-9,15H,10,18H2,1H3,(H2,19,20).
What are the key properties of methyl 2-[2-(1,3-diamino-3-oxopropyl)phenyl]benzoate?
methyl 2-[2-(1,3-diamino-3-oxopropyl)phenyl]benzoate has a molecular weight of 298.34 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1,3-diamino-3-oxopropyl)phenyl]benzoate is sourced from PubChem (CID 170876384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).