N-methyl-2-(4-nitrophenyl)-N-[2-(4-nitro-2-pyrrol-1-ylphenoxy)ethyl]ethanamine

C21H22N4O5 — CID 18789933

IUPACN-methyl-2-(4-nitrophenyl)-N-[2-(4-nitro-2-pyrrol-1-ylphenoxy)ethyl]ethanamine
SMILESCN(CCOc1ccc([N+](=O)[O-])cc1-n1cccc1)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H22N4O5/c1-22(13-10-17-4-6-18(7-5-17)24(26)27)14-15-30-21-9-8-19(25(28)29)16-20(21)23-11-2-3-12-23/h2-9,11-12,16H,10,13-15H2,1H3
InChIKeyDEHVRMKGYWVDNZ-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.85
Rot. Bonds10

About N-methyl-2-(4-nitrophenyl)-N-[2-(4-nitro-2-pyrrol-1-ylphenoxy)ethyl]ethanamine

N-methyl-2-(4-nitrophenyl)-N-[2-(4-nitro-2-pyrrol-1-ylphenoxy)ethyl]ethanamine (PubChem CID 18789933) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is N-methyl-2-(4-nitrophenyl)-N-[2-(4-nitro-2-pyrrol-1-ylphenoxy)ethyl]ethanamine.

Molecular Properties

Compound NameN-methyl-2-(4-nitrophenyl)-N-[2-(4-nitro-2-pyrrol-1-ylphenoxy)ethyl]ethanamine
PubChem CID18789933
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC NameN-methyl-2-(4-nitrophenyl)-N-[2-(4-nitro-2-pyrrol-1-ylphenoxy)ethyl]ethanamine
SMILESCN(CCOc1ccc([N+](=O)[O-])cc1-n1cccc1)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H22N4O5/c1-22(13-10-17-4-6-18(7-5-17)24(26)27)14-15-30-21-9-8-19(25(28)29)16-20(21)23-11-2-3-12-23/h2-9,11-12,16H,10,13-15H2,1H3
InChIKeyDEHVRMKGYWVDNZ-UHFFFAOYSA-N
XLogP3.85
TPSA103.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methyl-N-(2-naphthalen-1-yloxyethyl)-2-(4-nitrophenyl)ethanamine
CID 11002610
2-(3,4-dimethoxyphenyl)-N-methyl-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 18789949
methyl 2-[[2-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]-5-nitrobenzoyl]amino]acetate
CID 164811834
N-[2-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)oxy]ethyl]-N-methyl-2-(4-nitrophenyl)ethanamine
CID 67838106
methyl 3-hydroxy-4-[[2-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]-5-nitrobenzoyl]amino]butanoate
CID 164811832
2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 2842584
2-(2-bromo-5-nitrophenoxy)-N,N-dimethylethanamine
CID 18980113
1-[methyl-[2-(4-nitrophenyl)ethyl]amino]propan-2-one
CID 90972444
N-chloro-N-methyl-2-(4-nitrophenyl)ethanamine
CID 142452006
1-methoxy-3-[methyl-[2-(4-nitrophenyl)ethyl]amino]propan-2-ol
CID 62016357
8-methoxy-5-[2-[methyl-[3-(4-nitrophenyl)propyl]amino]ethoxy]-3,4-dihydro-1H-quinolin-2-one
CID 54194740
2-methyl-3-[2-(4-nitrophenyl)ethoxy]phenol
CID 43520078

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(4-nitrophenyl)-N-[2-(4-nitro-2-pyrrol-1-ylphenoxy)ethyl]ethanamine?
The IUPAC name of N-methyl-2-(4-nitrophenyl)-N-[2-(4-nitro-2-pyrrol-1-ylphenoxy)ethyl]ethanamine (CID 18789933) is N-methyl-2-(4-nitrophenyl)-N-[2-(4-nitro-2-pyrrol-1-ylphenoxy)ethyl]ethanamine.
What is the SMILES notation for N-methyl-2-(4-nitrophenyl)-N-[2-(4-nitro-2-pyrrol-1-ylphenoxy)ethyl]ethanamine?
The canonical SMILES for N-methyl-2-(4-nitrophenyl)-N-[2-(4-nitro-2-pyrrol-1-ylphenoxy)ethyl]ethanamine is CN(CCOc1ccc([N+](=O)[O-])cc1-n1cccc1)CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-methyl-2-(4-nitrophenyl)-N-[2-(4-nitro-2-pyrrol-1-ylphenoxy)ethyl]ethanamine?
The InChIKey is DEHVRMKGYWVDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-22(13-10-17-4-6-18(7-5-17)24(26)27)14-15-30-21-9-8-19(25(28)29)16-20(21)23-11-2-3-12-23/h2-9,11-12,16H,10,13-15H2,1H3.
What are the key properties of N-methyl-2-(4-nitrophenyl)-N-[2-(4-nitro-2-pyrrol-1-ylphenoxy)ethyl]ethanamine?
N-methyl-2-(4-nitrophenyl)-N-[2-(4-nitro-2-pyrrol-1-ylphenoxy)ethyl]ethanamine has a molecular weight of 410.43 g/mol, XLogP of 3.85, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(4-nitrophenyl)-N-[2-(4-nitro-2-pyrrol-1-ylphenoxy)ethyl]ethanamine is sourced from PubChem (CID 18789933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).