methyl 2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate

C15H22N2O3 — CID 62626101

IUPACmethyl 2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(C)CCC(=O)NC(C)C
InChIInChI=1S/C15H22N2O3/c1-11(2)16-14(18)9-10-17(3)13-8-6-5-7-12(13)15(19)20-4/h5-8,11H,9-10H2,1-4H3,(H,16,18)
InChIKeyARPANSODPACCHI-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.82
Rot. Bonds6

About methyl 2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate

methyl 2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate (PubChem CID 62626101) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate
PubChem CID62626101
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl 2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(C)CCC(=O)NC(C)C
InChIInChI=1S/C15H22N2O3/c1-11(2)16-14(18)9-10-17(3)13-8-6-5-7-12(13)15(19)20-4/h5-8,11H,9-10H2,1-4H3,(H,16,18)
InChIKeyARPANSODPACCHI-UHFFFAOYSA-N
XLogP1.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-methylamino]benzoate
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methyl 2-[methyl(2-methylsulfonylethyl)amino]benzoate
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methyl 2-[methyl(2-oxopropyl)amino]benzoate
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methyl 2-[methyl-[2-(2-oxo-1-pyridinyl)ethyl]amino]benzoate
CID 82899565
methyl 2-[2-hydroxybutyl(methyl)amino]benzoate
CID 62028637
2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
CID 55037894
5-amino-2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoic acid
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methyl 2-[methyl(prop-2-enyl)amino]benzoate
CID 60695038
3-(N-acetyl-2-fluoroanilino)-N-propan-2-ylpropanamide
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methyl 2-[methyl-[2-(oxolan-2-yl)ethyl]amino]benzoate
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3-(2-methoxycarbonyl-N-methylanilino)-2,2-dimethylpropanoic acid
CID 79619521

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate?
The IUPAC name of methyl 2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate (CID 62626101) is methyl 2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate.
What is the SMILES notation for methyl 2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate?
The canonical SMILES for methyl 2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate is COC(=O)c1ccccc1N(C)CCC(=O)NC(C)C.
What is the InChIKey of methyl 2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate?
The InChIKey is ARPANSODPACCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11(2)16-14(18)9-10-17(3)13-8-6-5-7-12(13)15(19)20-4/h5-8,11H,9-10H2,1-4H3,(H,16,18).
What are the key properties of methyl 2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate?
methyl 2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate has a molecular weight of 278.35 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate is sourced from PubChem (CID 62626101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).