methyl 5-morpholin-4-yl-3-(naphthalen-2-ylamino)-2-nitrobenzoate

C22H21N3O5 — CID 134364274

IUPACmethyl 5-morpholin-4-yl-3-(naphthalen-2-ylamino)-2-nitrobenzoate
SMILESCOC(=O)c1cc(N2CCOCC2)cc(Nc2ccc3ccccc3c2)c1[N+](=O)[O-]
InChIInChI=1S/C22H21N3O5/c1-29-22(26)19-13-18(24-8-10-30-11-9-24)14-20(21(19)25(27)28)23-17-7-6-15-4-2-3-5-16(15)12-17/h2-7,12-14,23H,8-11H2,1H3
InChIKeyWHOSMQGBBKOFPP-UHFFFAOYSA-N
MW407.43 g/mol
LogP4.11
Rot. Bonds5

About methyl 5-morpholin-4-yl-3-(naphthalen-2-ylamino)-2-nitrobenzoate

methyl 5-morpholin-4-yl-3-(naphthalen-2-ylamino)-2-nitrobenzoate (PubChem CID 134364274) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is methyl 5-morpholin-4-yl-3-(naphthalen-2-ylamino)-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-morpholin-4-yl-3-(naphthalen-2-ylamino)-2-nitrobenzoate
PubChem CID134364274
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Namemethyl 5-morpholin-4-yl-3-(naphthalen-2-ylamino)-2-nitrobenzoate
SMILESCOC(=O)c1cc(N2CCOCC2)cc(Nc2ccc3ccccc3c2)c1[N+](=O)[O-]
InChIInChI=1S/C22H21N3O5/c1-29-22(26)19-13-18(24-8-10-30-11-9-24)14-20(21(19)25(27)28)23-17-7-6-15-4-2-3-5-16(15)12-17/h2-7,12-14,23H,8-11H2,1H3
InChIKeyWHOSMQGBBKOFPP-UHFFFAOYSA-N
XLogP4.11
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.11
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'}

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Related Compounds

methyl 3-[(3-cyanoquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate
CID 134362145
methyl 3-[(3-chloro-8-fluoroquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate
CID 134361742
methyl 2-[(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]benzoate
CID 23489555
methyl 3-methyl-4-morpholin-4-yl-2-nitrobenzoate
CID 151575136
methyl 3-morpholin-4-yl-5-nitrobenzoate;3-morpholin-4-yl-5-nitrobenzoic acid
CID 161316343
methyl 2-morpholin-4-yl-5-nitrothiophene-3-carboxylate
CID 11022019
methyl 2-methyl-4-morpholin-4-ylbenzoate
CID 90024135
N-(4-ethoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2937325
methyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate
CID 104699514
methyl 2-morpholin-4-yl-5-[[(E)-3-phenylprop-2-enyl]amino]benzoate
CID 6198714
methyl 5-morpholin-4-yl-2-[(5-nitro-1H-indole-3-carbonyl)amino]benzoate
CID 56523119
methyl 2-(3-aminopropanoylamino)-5-morpholin-4-ylbenzoate;dihydrochloride
CID 119840970

Frequently Asked Questions

What is the IUPAC name of methyl 5-morpholin-4-yl-3-(naphthalen-2-ylamino)-2-nitrobenzoate?
The IUPAC name of methyl 5-morpholin-4-yl-3-(naphthalen-2-ylamino)-2-nitrobenzoate (CID 134364274) is methyl 5-morpholin-4-yl-3-(naphthalen-2-ylamino)-2-nitrobenzoate.
What is the SMILES notation for methyl 5-morpholin-4-yl-3-(naphthalen-2-ylamino)-2-nitrobenzoate?
The canonical SMILES for methyl 5-morpholin-4-yl-3-(naphthalen-2-ylamino)-2-nitrobenzoate is COC(=O)c1cc(N2CCOCC2)cc(Nc2ccc3ccccc3c2)c1[N+](=O)[O-].
What is the InChIKey of methyl 5-morpholin-4-yl-3-(naphthalen-2-ylamino)-2-nitrobenzoate?
The InChIKey is WHOSMQGBBKOFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-29-22(26)19-13-18(24-8-10-30-11-9-24)14-20(21(19)25(27)28)23-17-7-6-15-4-2-3-5-16(15)12-17/h2-7,12-14,23H,8-11H2,1H3.
What are the key properties of methyl 5-morpholin-4-yl-3-(naphthalen-2-ylamino)-2-nitrobenzoate?
methyl 5-morpholin-4-yl-3-(naphthalen-2-ylamino)-2-nitrobenzoate has a molecular weight of 407.43 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-morpholin-4-yl-3-(naphthalen-2-ylamino)-2-nitrobenzoate is sourced from PubChem (CID 134364274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).