methyl 3-[[2-(morpholine-4-carbonyl)phenyl]carbamoyl]-5-nitrobenzoate

C20H19N3O7 — CID 3938037

IUPACmethyl 3-[[2-(morpholine-4-carbonyl)phenyl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H19N3O7/c1-29-20(26)14-10-13(11-15(12-14)23(27)28)18(24)21-17-5-3-2-4-16(17)19(25)22-6-8-30-9-7-22/h2-5,10-12H,6-9H2,1H3,(H,21,24)
InChIKeyAQAYODBVTHMTQZ-UHFFFAOYSA-N
MW413.39 g/mol
LogP2.11
Rot. Bonds5

About methyl 3-[[2-(morpholine-4-carbonyl)phenyl]carbamoyl]-5-nitrobenzoate

methyl 3-[[2-(morpholine-4-carbonyl)phenyl]carbamoyl]-5-nitrobenzoate (PubChem CID 3938037) has the molecular formula C20H19N3O7 and a molecular weight of 413.39 g/mol. Its IUPAC name is methyl 3-[[2-(morpholine-4-carbonyl)phenyl]carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(morpholine-4-carbonyl)phenyl]carbamoyl]-5-nitrobenzoate
PubChem CID3938037
Molecular FormulaC20H19N3O7
Molecular Weight413.39 g/mol
Exact Mass413.12
IUPAC Namemethyl 3-[[2-(morpholine-4-carbonyl)phenyl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H19N3O7/c1-29-20(26)14-10-13(11-15(12-14)23(27)28)18(24)21-17-5-3-2-4-16(17)19(25)22-6-8-30-9-7-22/h2-5,10-12H,6-9H2,1H3,(H,21,24)
InChIKeyAQAYODBVTHMTQZ-UHFFFAOYSA-N
XLogP2.11
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 52.11
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

ethyl 3-nitro-5-[[2-(piperidine-1-carbonyl)phenyl]carbamoyl]benzoate
CID 18286678
2-methyl-N-[2-(morpholine-4-carbonyl)phenyl]-5-nitrobenzamide
CID 60596512
2-chloro-N-[2-(morpholine-4-carbonyl)phenyl]-5-nitrobenzamide
CID 4676090
4-chloro-N-[2-(morpholine-4-carbonyl)phenyl]-3-nitrobenzamide
CID 4933099
methyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690578
3,4,5-trimethoxy-N-[2-(morpholine-4-carbonyl)phenyl]-2-nitrobenzamide
CID 55546101
methyl 3-nitro-5-[(2-phenylphenyl)carbamoyl]benzoate
CID 26727539
methyl N-[2-(morpholine-4-carbonyl)phenyl]carbamate
CID 740590
4-nitro-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 4932409
methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate
CID 17061139
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]-5-nitrobenzoyl]amino]benzoate
CID 3383146
N-[2-(morpholine-4-carbonyl)phenyl]-4-phenoxybenzamide
CID 35325582

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(morpholine-4-carbonyl)phenyl]carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[[2-(morpholine-4-carbonyl)phenyl]carbamoyl]-5-nitrobenzoate (CID 3938037) is methyl 3-[[2-(morpholine-4-carbonyl)phenyl]carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[[2-(morpholine-4-carbonyl)phenyl]carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[[2-(morpholine-4-carbonyl)phenyl]carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[[2-(morpholine-4-carbonyl)phenyl]carbamoyl]-5-nitrobenzoate?
The InChIKey is AQAYODBVTHMTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O7/c1-29-20(26)14-10-13(11-15(12-14)23(27)28)18(24)21-17-5-3-2-4-16(17)19(25)22-6-8-30-9-7-22/h2-5,10-12H,6-9H2,1H3,(H,21,24).
What are the key properties of methyl 3-[[2-(morpholine-4-carbonyl)phenyl]carbamoyl]-5-nitrobenzoate?
methyl 3-[[2-(morpholine-4-carbonyl)phenyl]carbamoyl]-5-nitrobenzoate has a molecular weight of 413.39 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(morpholine-4-carbonyl)phenyl]carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 3938037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).