N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-nitrocyclopropane-1-carboxamide

C18H25N3O6 — CID 55771739

IUPACN-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-nitrocyclopropane-1-carboxamide
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C1CC1[N+](=O)[O-]
InChIInChI=1S/C18H25N3O6/c1-3-26-16-11-15(20-5-7-25-8-6-20)17(27-4-2)10-13(16)19-18(22)12-9-14(12)21(23)24/h10-12,14H,3-9H2,1-2H3,(H,19,22)
InChIKeyNQRQPGSORNNCPW-UHFFFAOYSA-N
MW379.41 g/mol
LogP1.92
Rot. Bonds8

About N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-nitrocyclopropane-1-carboxamide

N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-nitrocyclopropane-1-carboxamide (PubChem CID 55771739) has the molecular formula C18H25N3O6 and a molecular weight of 379.41 g/mol. Its IUPAC name is N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-nitrocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-nitrocyclopropane-1-carboxamide
PubChem CID55771739
Molecular FormulaC18H25N3O6
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC NameN-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-nitrocyclopropane-1-carboxamide
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C1CC1[N+](=O)[O-]
InChIInChI=1S/C18H25N3O6/c1-3-26-16-11-15(20-5-7-25-8-6-20)17(27-4-2)10-13(16)19-18(22)12-9-14(12)21(23)24/h10-12,14H,3-9H2,1-2H3,(H,19,22)
InChIKeyNQRQPGSORNNCPW-UHFFFAOYSA-N
XLogP1.92
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,6R)-6-[(2,5-diethoxy-4-morpholin-4-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1139568
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-methylsulfanylacetamide
CID 9079407
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 7395843
2-(1-adamantyl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide
CID 4877971
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 5190970
(3S)-1-cyclopentyl-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40974407
6-chloro-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 43013526
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 3432332
[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylpropanoate
CID 7780747
2-[cyclohexyl(ethyl)amino]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide
CID 3447844
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 55576251
(2S)-2-(azepan-1-yl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)propanamide
CID 9323693

Frequently Asked Questions

What is the IUPAC name of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-nitrocyclopropane-1-carboxamide?
The IUPAC name of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-nitrocyclopropane-1-carboxamide (CID 55771739) is N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-nitrocyclopropane-1-carboxamide.
What is the SMILES notation for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-nitrocyclopropane-1-carboxamide?
The canonical SMILES for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-nitrocyclopropane-1-carboxamide is CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C1CC1[N+](=O)[O-].
What is the InChIKey of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-nitrocyclopropane-1-carboxamide?
The InChIKey is NQRQPGSORNNCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O6/c1-3-26-16-11-15(20-5-7-25-8-6-20)17(27-4-2)10-13(16)19-18(22)12-9-14(12)21(23)24/h10-12,14H,3-9H2,1-2H3,(H,19,22).
What are the key properties of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-nitrocyclopropane-1-carboxamide?
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-nitrocyclopropane-1-carboxamide has a molecular weight of 379.41 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-nitrocyclopropane-1-carboxamide is sourced from PubChem (CID 55771739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).