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

C19H21BrN2O6 — CID 24517031

IUPAC2-(4-bromophenoxy)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide
SMILESCOc1cc(CCNC(=O)C(C)Oc2ccc(Br)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H21BrN2O6/c1-12(28-15-6-4-14(20)5-7-15)19(23)21-9-8-13-10-17(26-2)18(27-3)11-16(13)22(24)25/h4-7,10-12H,8-9H2,1-3H3,(H,21,23)
InChIKeyNLNAVNQIIZADRM-UHFFFAOYSA-N
MW453.29 g/mol
LogP3.50
Rot. Bonds9

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

2-(4-bromophenoxy)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide (PubChem CID 24517031) has the molecular formula C19H21BrN2O6 and a molecular weight of 453.29 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide
PubChem CID24517031
Molecular FormulaC19H21BrN2O6
Molecular Weight453.29 g/mol
Exact Mass452.06
IUPAC Name2-(4-bromophenoxy)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide
SMILESCOc1cc(CCNC(=O)C(C)Oc2ccc(Br)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H21BrN2O6/c1-12(28-15-6-4-14(20)5-7-15)19(23)21-9-8-13-10-17(26-2)18(27-3)11-16(13)22(24)25/h4-7,10-12H,8-9H2,1-3H3,(H,21,23)
InChIKeyNLNAVNQIIZADRM-UHFFFAOYSA-N
XLogP3.50
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.29
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methylbutanamide
CID 24622437
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2,2-diphenylacetamide
CID 46637806
(2R)-2-(4-bromophenoxy)-N-[3-(3,4-dimethoxyphenyl)propyl]propanamide
CID 95091668
2-(4-bromophenoxy)-N-[2-(2-fluorophenyl)ethyl]propanamide
CID 43017424
2-(2-chlorophenyl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]acetamide
CID 24517004
3-amino-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide
CID 119274215
(2R)-2-(4-bromophenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide
CID 9308800
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
1-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea
CID 24612629
N-[1-[2-(4,5-dimethoxy-2-nitrophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 46656128
2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-methylpropanamide
CID 43311692
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-methylpropanamide
CID 110788017

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide (CID 24517031) is 2-(4-bromophenoxy)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide is COc1cc(CCNC(=O)C(C)Oc2ccc(Br)cc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-(4-bromophenoxy)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide?
The InChIKey is NLNAVNQIIZADRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O6/c1-12(28-15-6-4-14(20)5-7-15)19(23)21-9-8-13-10-17(26-2)18(27-3)11-16(13)22(24)25/h4-7,10-12H,8-9H2,1-3H3,(H,21,23).
What are the key properties of 2-(4-bromophenoxy)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide?
2-(4-bromophenoxy)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide has a molecular weight of 453.29 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide is sourced from PubChem (CID 24517031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).