methyl 2-[[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]amino]-5-nitrobenzoate

C19H23N3O6 — CID 55533713

IUPACmethyl 2-[[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]amino]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1NCC(c1ccc(C)o1)N1CCOCC1
InChIInChI=1S/C19H23N3O6/c1-13-3-6-18(28-13)17(21-7-9-27-10-8-21)12-20-16-5-4-14(22(24)25)11-15(16)19(23)26-2/h3-6,11,17,20H,7-10,12H2,1-2H3
InChIKeyHJXQKPFEQDGNKA-UHFFFAOYSA-N
MW389.41 g/mol
LogP2.77
Rot. Bonds7

About methyl 2-[[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]amino]-5-nitrobenzoate

methyl 2-[[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]amino]-5-nitrobenzoate (PubChem CID 55533713) has the molecular formula C19H23N3O6 and a molecular weight of 389.41 g/mol. Its IUPAC name is methyl 2-[[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]amino]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]amino]-5-nitrobenzoate
PubChem CID55533713
Molecular FormulaC19H23N3O6
Molecular Weight389.41 g/mol
Exact Mass389.16
IUPAC Namemethyl 2-[[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]amino]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1NCC(c1ccc(C)o1)N1CCOCC1
InChIInChI=1S/C19H23N3O6/c1-13-3-6-18(28-13)17(21-7-9-27-10-8-21)12-20-16-5-4-14(22(24)25)11-15(16)19(23)26-2/h3-6,11,17,20H,7-10,12H2,1-2H3
InChIKeyHJXQKPFEQDGNKA-UHFFFAOYSA-N
XLogP2.77
TPSA107.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]amino]-5-nitrobenzoate with MolForge

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Related Compounds

N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-nitroaniline
CID 134032103
methyl 6-[[(2R)-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]amino]pyridazine-3-carboxylate
CID 94820145
methyl 4-[[[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]amino]methyl]benzoate
CID 120665849
N-[(2R)-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-nitropyridin-2-amine
CID 31882355
2-[[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]amino]-5-nitrobenzoic acid
CID 42943745
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 46794972
2,5-dimethyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]furan-3-carboxamide
CID 18164174
methyl 2-(2-morpholin-4-ylpropylamino)-5-sulfamoylbenzoate
CID 55626371
2-amino-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]acetamide
CID 119837790
4-[[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]amino]pyridine-2-carboxamide
CID 133313540
4-acetyl-2-[[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]amino]benzonitrile
CID 133457289
N-[(4-chloro-3-nitrophenyl)methyl]-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethanamine
CID 120509324

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]amino]-5-nitrobenzoate?
The IUPAC name of methyl 2-[[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]amino]-5-nitrobenzoate (CID 55533713) is methyl 2-[[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]amino]-5-nitrobenzoate.
What is the SMILES notation for methyl 2-[[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]amino]-5-nitrobenzoate?
The canonical SMILES for methyl 2-[[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]amino]-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])ccc1NCC(c1ccc(C)o1)N1CCOCC1.
What is the InChIKey of methyl 2-[[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]amino]-5-nitrobenzoate?
The InChIKey is HJXQKPFEQDGNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6/c1-13-3-6-18(28-13)17(21-7-9-27-10-8-21)12-20-16-5-4-14(22(24)25)11-15(16)19(23)26-2/h3-6,11,17,20H,7-10,12H2,1-2H3.
What are the key properties of methyl 2-[[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]amino]-5-nitrobenzoate?
methyl 2-[[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]amino]-5-nitrobenzoate has a molecular weight of 389.41 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]amino]-5-nitrobenzoate is sourced from PubChem (CID 55533713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).