methyl 4-amino-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoate

C15H22N2O4 — CID 43380135

IUPACmethyl 4-amino-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoate
SMILESCOC(=O)c1ccc(N)c(OC(C)C(=O)NCC(C)C)c1
InChIInChI=1S/C15H22N2O4/c1-9(2)8-17-14(18)10(3)21-13-7-11(15(19)20-4)5-6-12(13)16/h5-7,9-10H,8,16H2,1-4H3,(H,17,18)
InChIKeyRITUEHJBWFUCCN-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.59
Rot. Bonds6

About methyl 4-amino-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoate

methyl 4-amino-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoate (PubChem CID 43380135) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl 4-amino-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoate
PubChem CID43380135
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Namemethyl 4-amino-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoate
SMILESCOC(=O)c1ccc(N)c(OC(C)C(=O)NCC(C)C)c1
InChIInChI=1S/C15H22N2O4/c1-9(2)8-17-14(18)10(3)21-13-7-11(15(19)20-4)5-6-12(13)16/h5-7,9-10H,8,16H2,1-4H3,(H,17,18)
InChIKeyRITUEHJBWFUCCN-UHFFFAOYSA-N
XLogP1.59
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-5-fluorophenoxy)-N-(2-methylpropyl)propanamide
CID 43116075
methyl 4-amino-3-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxybenzoate
CID 43380125
methyl 4-amino-3-(difluoromethoxy)benzoate
CID 43380209
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-amino-3-chlorobenzoate
CID 78998309
methyl 4-amino-3-methoxybenzoate
CID 602411
2-(2-amino-4-cyanophenoxy)-N-(2-methylpropyl)propanamide
CID 61388593
methyl 4-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate
CID 92752909
methyl 4-amino-3-(2-methoxy-2-oxoethoxy)benzoate
CID 43380203
2-[(2-amino-6-methyl-3-pyridinyl)oxy]-N-(2-methylpropyl)propanamide
CID 62098476
methyl 4-(bromomethyl)-3-(1-methoxy-1-oxopropan-2-yl)oxybenzoate
CID 11695635
2-[2-(hydroxymethyl)-4-methoxyphenoxy]-N-(2-methylpropyl)propanamide
CID 43267928
methyl 3-[(4-amino-3-methoxybenzoyl)-methylamino]-2-methylpropanoate
CID 104782621

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoate?
The IUPAC name of methyl 4-amino-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoate (CID 43380135) is methyl 4-amino-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoate.
What is the SMILES notation for methyl 4-amino-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoate?
The canonical SMILES for methyl 4-amino-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoate is COC(=O)c1ccc(N)c(OC(C)C(=O)NCC(C)C)c1.
What is the InChIKey of methyl 4-amino-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoate?
The InChIKey is RITUEHJBWFUCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-9(2)8-17-14(18)10(3)21-13-7-11(15(19)20-4)5-6-12(13)16/h5-7,9-10H,8,16H2,1-4H3,(H,17,18).
What are the key properties of methyl 4-amino-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoate?
methyl 4-amino-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoate has a molecular weight of 294.35 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoate is sourced from PubChem (CID 43380135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).