N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-methylbutanamide

C15H22N2O5 — CID 24622437

IUPACN-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-methylbutanamide
SMILESCCC(C)C(=O)NCCc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O5/c1-5-10(2)15(18)16-7-6-11-8-13(21-3)14(22-4)9-12(11)17(19)20/h8-10H,5-7H2,1-4H3,(H,16,18)
InChIKeyXCZZEQADTOOUPT-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.32
Rot. Bonds8

About N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-methylbutanamide

N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-methylbutanamide (PubChem CID 24622437) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-methylbutanamide
PubChem CID24622437
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC NameN-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-methylbutanamide
SMILESCCC(C)C(=O)NCCc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O5/c1-5-10(2)15(18)16-7-6-11-8-13(21-3)14(22-4)9-12(11)17(19)20/h8-10H,5-7H2,1-4H3,(H,16,18)
InChIKeyXCZZEQADTOOUPT-UHFFFAOYSA-N
XLogP2.32
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2,2-diphenylacetamide
CID 46637806
2-(4-bromophenoxy)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide
CID 24517031
3-amino-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide
CID 119274215
2-(2-chlorophenyl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]acetamide
CID 24517004
N-[1-[2-(4,5-dimethoxy-2-nitrophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 46656128
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-(methoxymethyl)benzamide
CID 46421443
3-(2-aminophenyl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide;hydrochloride
CID 120608355
2,4-dichloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]benzamide
CID 46483761
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]oxolane-2-carboxamide
CID 24643621
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 17440543
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one
CID 83008688

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-methylbutanamide?
The IUPAC name of N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-methylbutanamide (CID 24622437) is N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-methylbutanamide.
What is the SMILES notation for N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-methylbutanamide?
The canonical SMILES for N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-methylbutanamide is CCC(C)C(=O)NCCc1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-methylbutanamide?
The InChIKey is XCZZEQADTOOUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-5-10(2)15(18)16-7-6-11-8-13(21-3)14(22-4)9-12(11)17(19)20/h8-10H,5-7H2,1-4H3,(H,16,18).
What are the key properties of N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-methylbutanamide?
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-methylbutanamide has a molecular weight of 310.35 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-methylbutanamide is sourced from PubChem (CID 24622437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).