N-cyclohexyl-4-(3-formyl-4-nitrophenoxy)-N-(2-hydroxyethyl)butanamide

C19H26N2O6 — CID 13364984

IUPACN-cyclohexyl-4-(3-formyl-4-nitrophenoxy)-N-(2-hydroxyethyl)butanamide
SMILESO=Cc1cc(OCCCC(=O)N(CCO)C2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H26N2O6/c22-11-10-20(16-5-2-1-3-6-16)19(24)7-4-12-27-17-8-9-18(21(25)26)15(13-17)14-23/h8-9,13-14,16,22H,1-7,10-12H2
InChIKeyXBKMWNLSTDSQRH-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.72
Rot. Bonds10

About N-cyclohexyl-4-(3-formyl-4-nitrophenoxy)-N-(2-hydroxyethyl)butanamide

N-cyclohexyl-4-(3-formyl-4-nitrophenoxy)-N-(2-hydroxyethyl)butanamide (PubChem CID 13364984) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-cyclohexyl-4-(3-formyl-4-nitrophenoxy)-N-(2-hydroxyethyl)butanamide.

Molecular Properties

Compound NameN-cyclohexyl-4-(3-formyl-4-nitrophenoxy)-N-(2-hydroxyethyl)butanamide
PubChem CID13364984
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC NameN-cyclohexyl-4-(3-formyl-4-nitrophenoxy)-N-(2-hydroxyethyl)butanamide
SMILESO=Cc1cc(OCCCC(=O)N(CCO)C2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H26N2O6/c22-11-10-20(16-5-2-1-3-6-16)19(24)7-4-12-27-17-8-9-18(21(25)26)15(13-17)14-23/h8-9,13-14,16,22H,1-7,10-12H2
InChIKeyXBKMWNLSTDSQRH-UHFFFAOYSA-N
XLogP2.72
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-(3-formyl-4-nitrophenoxy)-N-(2-hydroxyethyl)butanamide?
The IUPAC name of N-cyclohexyl-4-(3-formyl-4-nitrophenoxy)-N-(2-hydroxyethyl)butanamide (CID 13364984) is N-cyclohexyl-4-(3-formyl-4-nitrophenoxy)-N-(2-hydroxyethyl)butanamide.
What is the SMILES notation for N-cyclohexyl-4-(3-formyl-4-nitrophenoxy)-N-(2-hydroxyethyl)butanamide?
The canonical SMILES for N-cyclohexyl-4-(3-formyl-4-nitrophenoxy)-N-(2-hydroxyethyl)butanamide is O=Cc1cc(OCCCC(=O)N(CCO)C2CCCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-cyclohexyl-4-(3-formyl-4-nitrophenoxy)-N-(2-hydroxyethyl)butanamide?
The InChIKey is XBKMWNLSTDSQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O6/c22-11-10-20(16-5-2-1-3-6-16)19(24)7-4-12-27-17-8-9-18(21(25)26)15(13-17)14-23/h8-9,13-14,16,22H,1-7,10-12H2.
What are the key properties of N-cyclohexyl-4-(3-formyl-4-nitrophenoxy)-N-(2-hydroxyethyl)butanamide?
N-cyclohexyl-4-(3-formyl-4-nitrophenoxy)-N-(2-hydroxyethyl)butanamide has a molecular weight of 378.43 g/mol, XLogP of 2.72, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-(3-formyl-4-nitrophenoxy)-N-(2-hydroxyethyl)butanamide is sourced from PubChem (CID 13364984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).