N-[(3,4-dimethoxyphenyl)methyl]-2-(4-nitrophenoxy)propanamide

C18H20N2O6 — CID 17374683

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-(4-nitrophenoxy)propanamide
SMILESCOc1ccc(CNC(=O)C(C)Oc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C18H20N2O6/c1-12(26-15-7-5-14(6-8-15)20(22)23)18(21)19-11-13-4-9-16(24-2)17(10-13)25-3/h4-10,12H,11H2,1-3H3,(H,19,21)
InChIKeyQFWGAEPABZVWRU-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.70
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-2-(4-nitrophenoxy)propanamide

N-[(3,4-dimethoxyphenyl)methyl]-2-(4-nitrophenoxy)propanamide (PubChem CID 17374683) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-(4-nitrophenoxy)propanamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-(4-nitrophenoxy)propanamide
PubChem CID17374683
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-(4-nitrophenoxy)propanamide
SMILESCOc1ccc(CNC(=O)C(C)Oc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C18H20N2O6/c1-12(26-15-7-5-14(6-8-15)20(22)23)18(21)19-11-13-4-9-16(24-2)17(10-13)25-3/h4-10,12H,11H2,1-3H3,(H,19,21)
InChIKeyQFWGAEPABZVWRU-UHFFFAOYSA-N
XLogP2.70
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.70
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

(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylsulfanylphenoxy)propanamide
CID 40817451
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-naphthalen-2-yloxypropanamide
CID 26531500
N-[(3,4-dimethoxyphenyl)methyl]-2-naphthalen-2-yloxypropanamide
CID 17070225
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941293
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-phenoxypropanamide
CID 132652449
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3-iodophenoxy)propanamide
CID 25466275
N-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)pentanamide
CID 57037123
(4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 4064527
N-ethyl-2-(4-nitrophenoxy)propanamide
CID 4951333
(2R)-N-(2-methoxy-4-nitrophenyl)-2-(4-nitrophenoxy)propanamide
CID 7816909
N-[3-(3,4-dimethoxyphenyl)propyl]-2-(4-methoxyphenoxy)propanamide
CID 48586822
3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)methyl]propanamide
CID 23087634

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(4-nitrophenoxy)propanamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(4-nitrophenoxy)propanamide (CID 17374683) is N-[(3,4-dimethoxyphenyl)methyl]-2-(4-nitrophenoxy)propanamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-(4-nitrophenoxy)propanamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-(4-nitrophenoxy)propanamide is COc1ccc(CNC(=O)C(C)Oc2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-(4-nitrophenoxy)propanamide?
The InChIKey is QFWGAEPABZVWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-12(26-15-7-5-14(6-8-15)20(22)23)18(21)19-11-13-4-9-16(24-2)17(10-13)25-3/h4-10,12H,11H2,1-3H3,(H,19,21).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-(4-nitrophenoxy)propanamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-nitrophenoxy)propanamide has a molecular weight of 360.37 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-(4-nitrophenoxy)propanamide is sourced from PubChem (CID 17374683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).