methyl 5-[1-(4-methylmorpholin-2-yl)ethylamino]-2-nitrobenzoate

C15H21N3O5 — CID 133386455

IUPACmethyl 5-[1-(4-methylmorpholin-2-yl)ethylamino]-2-nitrobenzoate
SMILESCOC(=O)c1cc(NC(C)C2CN(C)CCO2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O5/c1-10(14-9-17(2)6-7-23-14)16-11-4-5-13(18(20)21)12(8-11)15(19)22-3/h4-5,8,10,14,16H,6-7,9H2,1-3H3
InChIKeyYLXPDBSUDZWWKM-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.51
Rot. Bonds5

About methyl 5-[1-(4-methylmorpholin-2-yl)ethylamino]-2-nitrobenzoate

methyl 5-[1-(4-methylmorpholin-2-yl)ethylamino]-2-nitrobenzoate (PubChem CID 133386455) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is methyl 5-[1-(4-methylmorpholin-2-yl)ethylamino]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[1-(4-methylmorpholin-2-yl)ethylamino]-2-nitrobenzoate
PubChem CID133386455
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Namemethyl 5-[1-(4-methylmorpholin-2-yl)ethylamino]-2-nitrobenzoate
SMILESCOC(=O)c1cc(NC(C)C2CN(C)CCO2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O5/c1-10(14-9-17(2)6-7-23-14)16-11-4-5-13(18(20)21)12(8-11)15(19)22-3/h4-5,8,10,14,16H,6-7,9H2,1-3H3
InChIKeyYLXPDBSUDZWWKM-UHFFFAOYSA-N
XLogP1.51
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 5-[1-(4-methylmorpholin-2-yl)ethylamino]-2-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(4-methylmorpholin-2-yl)ethyl]-2-nitroaniline
CID 133386498
methyl 5-[(2R)-2-ethylmorpholin-4-yl]-2-nitrobenzoate
CID 36722872
methyl 5-[[(2S)-1-hydroxybutan-2-yl]amino]-2-nitrobenzoate
CID 95587657
4-(difluoromethylsulfonyl)-N-[1-(4-methylmorpholin-2-yl)ethyl]aniline
CID 133386364
methyl 5-[[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]-2-nitrobenzoate
CID 133285144
methyl 5-[[1-(benzylamino)-1-oxopropan-2-yl]amino]-2-nitrobenzoate
CID 60570012
methyl 5-[(1-methyl-2,3-dihydroindol-6-yl)amino]-2-nitrobenzoate
CID 133435607
methyl 5-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]amino]-2-nitrobenzoate
CID 133476214
methyl 5-[[(1S)-1-(2,6-dichlorophenyl)-2-hydroxyethyl]amino]-2-nitrobenzoate
CID 100642643
methyl 5-[(1-hydroxycyclobutyl)methylamino]-2-nitrobenzoate
CID 133329818
methyl 5-[(3S)-3-(methoxymethyl)azepan-1-yl]-2-nitrobenzoate
CID 90291552
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(4-methylmorpholin-2-yl)ethylamino]-2-nitrobenzoate?
The IUPAC name of methyl 5-[1-(4-methylmorpholin-2-yl)ethylamino]-2-nitrobenzoate (CID 133386455) is methyl 5-[1-(4-methylmorpholin-2-yl)ethylamino]-2-nitrobenzoate.
What is the SMILES notation for methyl 5-[1-(4-methylmorpholin-2-yl)ethylamino]-2-nitrobenzoate?
The canonical SMILES for methyl 5-[1-(4-methylmorpholin-2-yl)ethylamino]-2-nitrobenzoate is COC(=O)c1cc(NC(C)C2CN(C)CCO2)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-[1-(4-methylmorpholin-2-yl)ethylamino]-2-nitrobenzoate?
The InChIKey is YLXPDBSUDZWWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-10(14-9-17(2)6-7-23-14)16-11-4-5-13(18(20)21)12(8-11)15(19)22-3/h4-5,8,10,14,16H,6-7,9H2,1-3H3.
What are the key properties of methyl 5-[1-(4-methylmorpholin-2-yl)ethylamino]-2-nitrobenzoate?
methyl 5-[1-(4-methylmorpholin-2-yl)ethylamino]-2-nitrobenzoate has a molecular weight of 323.35 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(4-methylmorpholin-2-yl)ethylamino]-2-nitrobenzoate is sourced from PubChem (CID 133386455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).