[5-[2-(4-methoxyphenoxy)ethyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone

C21H25N3O5 — CID 87023524

IUPAC[5-[2-(4-methoxyphenoxy)ethyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(OCCN(C)c2ccc([N+](=O)[O-])c(C(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C21H25N3O5/c1-22(13-14-29-18-8-6-17(28-2)7-9-18)16-5-10-20(24(26)27)19(15-16)21(25)23-11-3-4-12-23/h5-10,15H,3-4,11-14H2,1-2H3
InChIKeyUUHGRPKMIVCCNK-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.35
Rot. Bonds8

About [5-[2-(4-methoxyphenoxy)ethyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone

[5-[2-(4-methoxyphenoxy)ethyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone (PubChem CID 87023524) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is [5-[2-(4-methoxyphenoxy)ethyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[2-(4-methoxyphenoxy)ethyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
PubChem CID87023524
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name[5-[2-(4-methoxyphenoxy)ethyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(OCCN(C)c2ccc([N+](=O)[O-])c(C(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C21H25N3O5/c1-22(13-14-29-18-8-6-17(28-2)7-9-18)16-5-10-20(24(26)27)19(15-16)21(25)23-11-3-4-12-23/h5-10,15H,3-4,11-14H2,1-2H3
InChIKeyUUHGRPKMIVCCNK-UHFFFAOYSA-N
XLogP3.35
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.35
H-Bond Donors ≤ 50
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 [5-[2-(4-methoxyphenoxy)ethyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone 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

[5-[(2,4-difluorophenyl)methyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 51120965
[5-[methyl(oxan-2-ylmethyl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133271715
1,4-diazepan-1-yl-(5-methoxy-2-nitrophenyl)methanone
CID 119414786
N-(2,6-dimethylphenyl)-2-[N-methyl-4-nitro-3-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 133334354
(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 65463039
[5-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 55883107
2-[1-(5-methoxy-2-nitrobenzoyl)piperidin-4-yl]acetic acid
CID 119178398
5-[(1-hydroxycyclopentyl)methyl-methylamino]-2-nitrobenzoic acid
CID 114949869
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 27846448
azepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone
CID 102740374
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 24620119
4-[2-(4-methoxyphenoxy)ethyl-methylamino]-3-nitrobenzonitrile
CID 78795191

Frequently Asked Questions

What is the IUPAC name of [5-[2-(4-methoxyphenoxy)ethyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[2-(4-methoxyphenoxy)ethyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone (CID 87023524) is [5-[2-(4-methoxyphenoxy)ethyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[2-(4-methoxyphenoxy)ethyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[2-(4-methoxyphenoxy)ethyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone is COc1ccc(OCCN(C)c2ccc([N+](=O)[O-])c(C(=O)N3CCCC3)c2)cc1.
What is the InChIKey of [5-[2-(4-methoxyphenoxy)ethyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is UUHGRPKMIVCCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-22(13-14-29-18-8-6-17(28-2)7-9-18)16-5-10-20(24(26)27)19(15-16)21(25)23-11-3-4-12-23/h5-10,15H,3-4,11-14H2,1-2H3.
What are the key properties of [5-[2-(4-methoxyphenoxy)ethyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
[5-[2-(4-methoxyphenoxy)ethyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 399.45 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(4-methoxyphenoxy)ethyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 87023524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).