N-[1-(2,4-dimethoxyphenyl)ethyl]-3-(2-nitroanilino)propanamide

C19H23N3O5 — CID 134053807

IUPACN-[1-(2,4-dimethoxyphenyl)ethyl]-3-(2-nitroanilino)propanamide
SMILESCOc1ccc(C(C)NC(=O)CCNc2ccccc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C19H23N3O5/c1-13(15-9-8-14(26-2)12-18(15)27-3)21-19(23)10-11-20-16-6-4-5-7-17(16)22(24)25/h4-9,12-13,20H,10-11H2,1-3H3,(H,21,23)
InChIKeyDPYFRBICPPLIHW-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.29
Rot. Bonds9

About N-[1-(2,4-dimethoxyphenyl)ethyl]-3-(2-nitroanilino)propanamide

N-[1-(2,4-dimethoxyphenyl)ethyl]-3-(2-nitroanilino)propanamide (PubChem CID 134053807) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is N-[1-(2,4-dimethoxyphenyl)ethyl]-3-(2-nitroanilino)propanamide.

Molecular Properties

Compound NameN-[1-(2,4-dimethoxyphenyl)ethyl]-3-(2-nitroanilino)propanamide
PubChem CID134053807
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC NameN-[1-(2,4-dimethoxyphenyl)ethyl]-3-(2-nitroanilino)propanamide
SMILESCOc1ccc(C(C)NC(=O)CCNc2ccccc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C19H23N3O5/c1-13(15-9-8-14(26-2)12-18(15)27-3)21-19(23)10-11-20-16-6-4-5-7-17(16)22(24)25/h4-9,12-13,20H,10-11H2,1-3H3,(H,21,23)
InChIKeyDPYFRBICPPLIHW-UHFFFAOYSA-N
XLogP3.29
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.29
H-Bond Donors ≤ 52
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'}

Analyze N-[1-(2,4-dimethoxyphenyl)ethyl]-3-(2-nitroanilino)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,4-dimethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]acetamide
CID 9278952
N-(3,5-dimethoxyphenyl)-3-(2-nitroanilino)propanamide
CID 16962807
2,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278181
2-(3-methoxy-4-nitrophenoxy)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 95164929
3-methyl-2-[3-(2-nitroanilino)propanoylamino]butanoic acid
CID 119169891
(2S)-2-(6-methoxynaphthalen-2-yl)-N-[2-(2-nitroanilino)ethyl]propanamide
CID 9278840
N-[1-(2,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)propanamide
CID 134053548
N-(4-fluoro-2-methoxyphenyl)-3-(2-nitroanilino)propanamide
CID 86926664
N-[1-(2,4-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 4163313
N-(1-amino-4-methylpentan-2-yl)-3-(2-nitroanilino)propanamide
CID 119586024
N-ethoxy-3-(2-nitroanilino)propanamide
CID 51337314
N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 7719046

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethoxyphenyl)ethyl]-3-(2-nitroanilino)propanamide?
The IUPAC name of N-[1-(2,4-dimethoxyphenyl)ethyl]-3-(2-nitroanilino)propanamide (CID 134053807) is N-[1-(2,4-dimethoxyphenyl)ethyl]-3-(2-nitroanilino)propanamide.
What is the SMILES notation for N-[1-(2,4-dimethoxyphenyl)ethyl]-3-(2-nitroanilino)propanamide?
The canonical SMILES for N-[1-(2,4-dimethoxyphenyl)ethyl]-3-(2-nitroanilino)propanamide is COc1ccc(C(C)NC(=O)CCNc2ccccc2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of N-[1-(2,4-dimethoxyphenyl)ethyl]-3-(2-nitroanilino)propanamide?
The InChIKey is DPYFRBICPPLIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-13(15-9-8-14(26-2)12-18(15)27-3)21-19(23)10-11-20-16-6-4-5-7-17(16)22(24)25/h4-9,12-13,20H,10-11H2,1-3H3,(H,21,23).
What are the key properties of N-[1-(2,4-dimethoxyphenyl)ethyl]-3-(2-nitroanilino)propanamide?
N-[1-(2,4-dimethoxyphenyl)ethyl]-3-(2-nitroanilino)propanamide has a molecular weight of 373.41 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethoxyphenyl)ethyl]-3-(2-nitroanilino)propanamide is sourced from PubChem (CID 134053807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).