methyl 2-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]benzoate

C16H24N2O3 — CID 60925943

IUPACmethyl 2-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]benzoate
SMILESCCN(CC)C(=O)CCNCc1ccccc1C(=O)OC
InChIInChI=1S/C16H24N2O3/c1-4-18(5-2)15(19)10-11-17-12-13-8-6-7-9-14(13)16(20)21-3/h6-9,17H,4-5,10-12H2,1-3H3
InChIKeyFZBPGTXAFWDWNV-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.82
Rot. Bonds8

About methyl 2-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]benzoate

methyl 2-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]benzoate (PubChem CID 60925943) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is methyl 2-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]benzoate
PubChem CID60925943
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Namemethyl 2-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]benzoate
SMILESCCN(CC)C(=O)CCNCc1ccccc1C(=O)OC
InChIInChI=1S/C16H24N2O3/c1-4-18(5-2)15(19)10-11-17-12-13-8-6-7-9-14(13)16(20)21-3/h6-9,17H,4-5,10-12H2,1-3H3
InChIKeyFZBPGTXAFWDWNV-UHFFFAOYSA-N
XLogP1.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2-ethoxyphenyl)methylamino]-N,N-diethylpropanamide
CID 60925933
methyl 2-[(2-aminoethylamino)methyl]benzoate
CID 60889481
3-[(2,3-dimethylphenyl)methylamino]-N,N-diethylpropanamide
CID 54944678
methyl 2-[(2-methylsulfanylethylamino)methyl]benzoate
CID 63981770
methyl 2-[(2-methylbutylamino)methyl]benzoate
CID 62693703
methyl 2-[[2-(ethylsulfamoyl)ethylamino]methyl]benzoate
CID 103922739
3-[(3-chloro-2-hydroxyphenyl)methylamino]-N,N-diethylpropanamide
CID 112554135
methyl 2-[(2,2-diethoxyethylamino)methyl]benzoate
CID 79547520
3-[(2-methylphenyl)methylamino]-N,N-dipropylpropanamide
CID 109019300
N,N-diethyl-3-(1H-indol-3-ylmethylamino)propanamide
CID 60961087
3-[(2,5-dimethylphenyl)methylamino]-N,N-diethylpropanamide
CID 60960943
methyl 2-[(5-methylsulfanylpentylamino)methyl]benzoate
CID 104928219

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]benzoate?
The IUPAC name of methyl 2-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]benzoate (CID 60925943) is methyl 2-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 2-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]benzoate?
The canonical SMILES for methyl 2-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]benzoate is CCN(CC)C(=O)CCNCc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]benzoate?
The InChIKey is FZBPGTXAFWDWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-18(5-2)15(19)10-11-17-12-13-8-6-7-9-14(13)16(20)21-3/h6-9,17H,4-5,10-12H2,1-3H3.
What are the key properties of methyl 2-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]benzoate?
methyl 2-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]benzoate has a molecular weight of 292.38 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]benzoate is sourced from PubChem (CID 60925943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).