2-[1-(3-methoxy-4-propoxyphenyl)ethylamino]-N-(3-nitrophenyl)propanamide

C21H27N3O5 — CID 55914990

IUPAC2-[1-(3-methoxy-4-propoxyphenyl)ethylamino]-N-(3-nitrophenyl)propanamide
SMILESCCCOc1ccc(C(C)NC(C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C21H27N3O5/c1-5-11-29-19-10-9-16(12-20(19)28-4)14(2)22-15(3)21(25)23-17-7-6-8-18(13-17)24(26)27/h6-10,12-15,22H,5,11H2,1-4H3,(H,23,25)
InChIKeyPBLSXIVIGBUHBC-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.07
Rot. Bonds10

About 2-[1-(3-methoxy-4-propoxyphenyl)ethylamino]-N-(3-nitrophenyl)propanamide

2-[1-(3-methoxy-4-propoxyphenyl)ethylamino]-N-(3-nitrophenyl)propanamide (PubChem CID 55914990) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-[1-(3-methoxy-4-propoxyphenyl)ethylamino]-N-(3-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-[1-(3-methoxy-4-propoxyphenyl)ethylamino]-N-(3-nitrophenyl)propanamide
PubChem CID55914990
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name2-[1-(3-methoxy-4-propoxyphenyl)ethylamino]-N-(3-nitrophenyl)propanamide
SMILESCCCOc1ccc(C(C)NC(C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C21H27N3O5/c1-5-11-29-19-10-9-16(12-20(19)28-4)14(2)22-15(3)21(25)23-17-7-6-8-18(13-17)24(26)27/h6-10,12-15,22H,5,11H2,1-4H3,(H,23,25)
InChIKeyPBLSXIVIGBUHBC-UHFFFAOYSA-N
XLogP4.07
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.07
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 2-[1-(3-methoxy-4-propoxyphenyl)ethylamino]-N-(3-nitrophenyl)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-[1-(3-methoxy-4-propoxyphenyl)ethylamino]-N-(2-nitrophenyl)propanamide
CID 55913967
(2R)-2-(2-methoxyphenoxy)-N-(3-nitrophenyl)butanamide
CID 9172432
2-iodo-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-5-nitrobenzamide
CID 55785975
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212
1-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]-3-(3-nitrophenyl)urea
CID 46513793
(2S)-2-amino-3-methyl-N-(3-nitrophenyl)pentanamide
CID 61172453
N-(3,4-dipropoxyphenyl)-2-methoxy-5-nitrobenzamide
CID 9376413
2-[1-(3-chlorophenyl)ethylamino]-N-(3,4-dimethoxyphenyl)propanamide
CID 51243795
2-(carbamoylamino)-3-methyl-N-(3-nitrophenyl)pentanamide
CID 78512638
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 55402558
propyl N-(3-nitrophenyl)carbamate
CID 522989
(2S)-2-(3-methoxyphenoxy)-N-(3-nitrophenyl)propanamide
CID 30377777

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxy-4-propoxyphenyl)ethylamino]-N-(3-nitrophenyl)propanamide?
The IUPAC name of 2-[1-(3-methoxy-4-propoxyphenyl)ethylamino]-N-(3-nitrophenyl)propanamide (CID 55914990) is 2-[1-(3-methoxy-4-propoxyphenyl)ethylamino]-N-(3-nitrophenyl)propanamide.
What is the SMILES notation for 2-[1-(3-methoxy-4-propoxyphenyl)ethylamino]-N-(3-nitrophenyl)propanamide?
The canonical SMILES for 2-[1-(3-methoxy-4-propoxyphenyl)ethylamino]-N-(3-nitrophenyl)propanamide is CCCOc1ccc(C(C)NC(C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of 2-[1-(3-methoxy-4-propoxyphenyl)ethylamino]-N-(3-nitrophenyl)propanamide?
The InChIKey is PBLSXIVIGBUHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-5-11-29-19-10-9-16(12-20(19)28-4)14(2)22-15(3)21(25)23-17-7-6-8-18(13-17)24(26)27/h6-10,12-15,22H,5,11H2,1-4H3,(H,23,25).
What are the key properties of 2-[1-(3-methoxy-4-propoxyphenyl)ethylamino]-N-(3-nitrophenyl)propanamide?
2-[1-(3-methoxy-4-propoxyphenyl)ethylamino]-N-(3-nitrophenyl)propanamide has a molecular weight of 401.46 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxy-4-propoxyphenyl)ethylamino]-N-(3-nitrophenyl)propanamide is sourced from PubChem (CID 55914990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).