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

C18H20N2O5 — CID 23087634

IUPAC3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)methyl]propanamide
SMILESCOc1ccc(CCC(=O)NCc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C18H20N2O5/c1-24-16-9-5-13(11-17(16)25-2)6-10-18(21)19-12-14-3-7-15(8-4-14)20(22)23/h3-5,7-9,11H,6,10,12H2,1-2H3,(H,19,21)
InChIKeySXARMDZIIPIJOQ-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.86
Rot. Bonds8

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

3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)methyl]propanamide (PubChem CID 23087634) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)methyl]propanamide
PubChem CID23087634
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)methyl]propanamide
SMILESCOc1ccc(CCC(=O)NCc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C18H20N2O5/c1-24-16-9-5-13(11-17(16)25-2)6-10-18(21)19-12-14-3-7-15(8-4-14)20(22)23/h3-5,7-9,11H,6,10,12H2,1-2H3,(H,19,21)
InChIKeySXARMDZIIPIJOQ-UHFFFAOYSA-N
XLogP2.86
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.86
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-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)pentanamide
CID 57037123
N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 803893
(4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 4064527
3-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide
CID 46764441
N-[(4-fluorophenyl)methyl]-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931667
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111241855
N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]butanamide
CID 108574268
4-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]butanamide
CID 110410210
4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]benzamide
CID 108743920
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17070188
3-(3,4-dimethoxyphenyl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide
CID 33109851
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-nitrophenoxy)propanamide
CID 17374683

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)methyl]propanamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)methyl]propanamide (CID 23087634) is 3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)methyl]propanamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)methyl]propanamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)methyl]propanamide is COc1ccc(CCC(=O)NCc2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)methyl]propanamide?
The InChIKey is SXARMDZIIPIJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-24-16-9-5-13(11-17(16)25-2)6-10-18(21)19-12-14-3-7-15(8-4-14)20(22)23/h3-5,7-9,11H,6,10,12H2,1-2H3,(H,19,21).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)methyl]propanamide?
3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)methyl]propanamide has a molecular weight of 344.37 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)methyl]propanamide is sourced from PubChem (CID 23087634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).