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

C15H22N2O3 — CID 109030650

IUPACmethyl 3-[[3-(diethylamino)-3-oxopropyl]amino]benzoate
SMILESCCN(CC)C(=O)CCNc1cccc(C(=O)OC)c1
InChIInChI=1S/C15H22N2O3/c1-4-17(5-2)14(18)9-10-16-13-8-6-7-12(11-13)15(19)20-3/h6-8,11,16H,4-5,9-10H2,1-3H3
InChIKeyKQDVKPYTGLWZGZ-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.14
Rot. Bonds7

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

methyl 3-[[3-(diethylamino)-3-oxopropyl]amino]benzoate (PubChem CID 109030650) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 3-[[3-(diethylamino)-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(diethylamino)-3-oxopropyl]amino]benzoate
PubChem CID109030650
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl 3-[[3-(diethylamino)-3-oxopropyl]amino]benzoate
SMILESCCN(CC)C(=O)CCNc1cccc(C(=O)OC)c1
InChIInChI=1S/C15H22N2O3/c1-4-17(5-2)14(18)9-10-16-13-8-6-7-12(11-13)15(19)20-3/h6-8,11,16H,4-5,9-10H2,1-3H3
InChIKeyKQDVKPYTGLWZGZ-UHFFFAOYSA-N
XLogP2.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[3-(dipropylamino)-3-oxopropyl]amino]benzoate
CID 109033062
methyl 3-[[3-(N-ethyl-3-methylanilino)-3-oxopropyl]amino]benzoate
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methyl 3-[[2-[benzyl(ethyl)amino]-2-oxoethyl]amino]benzoate
CID 108999033
methyl 3-[(3-oxo-3-piperidin-1-ylpropyl)amino]benzoate
CID 109013882
methyl 3-[(2-methoxy-2-oxoethyl)amino]benzoate
CID 22080521
methyl 3-[[3-(2-methylanilino)-3-oxopropyl]amino]benzoate
CID 109034018
3-(3,4-diaminoanilino)-N,N-diethylpropanamide
CID 106751126
methyl 3-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate
CID 109040726
methyl 3-[[ethyl(methyl)carbamoyl]amino]benzoate
CID 78916676
ethyl 3-(3-carbamoylanilino)propanoate
CID 114003548
3-bromo-N-[3-(diethylamino)-3-oxopropyl]benzamide
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methyl 3-(2-oxobut-3-enylamino)benzoate
CID 66770331

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(diethylamino)-3-oxopropyl]amino]benzoate?
The IUPAC name of methyl 3-[[3-(diethylamino)-3-oxopropyl]amino]benzoate (CID 109030650) is methyl 3-[[3-(diethylamino)-3-oxopropyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-(diethylamino)-3-oxopropyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-(diethylamino)-3-oxopropyl]amino]benzoate is CCN(CC)C(=O)CCNc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[[3-(diethylamino)-3-oxopropyl]amino]benzoate?
The InChIKey is KQDVKPYTGLWZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-17(5-2)14(18)9-10-16-13-8-6-7-12(11-13)15(19)20-3/h6-8,11,16H,4-5,9-10H2,1-3H3.
What are the key properties of methyl 3-[[3-(diethylamino)-3-oxopropyl]amino]benzoate?
methyl 3-[[3-(diethylamino)-3-oxopropyl]amino]benzoate has a molecular weight of 278.35 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(diethylamino)-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 109030650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).