N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine

C24H26FN3O4 — CID 17212592

IUPACN-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
SMILESCCOc1cccc(CNCCNc2ccc([N+](=O)[O-])cc2)c1OCc1ccccc1F
InChIInChI=1S/C24H26FN3O4/c1-2-31-23-9-5-7-18(24(23)32-17-19-6-3-4-8-22(19)25)16-26-14-15-27-20-10-12-21(13-11-20)28(29)30/h3-13,26-27H,2,14-17H2,1H3
InChIKeyDYPJRBWXKJFYFC-UHFFFAOYSA-N
MW439.49 g/mol
LogP4.91
Rot. Bonds12

About N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine

N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine (PubChem CID 17212592) has the molecular formula C24H26FN3O4 and a molecular weight of 439.49 g/mol. Its IUPAC name is N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
PubChem CID17212592
Molecular FormulaC24H26FN3O4
Molecular Weight439.49 g/mol
Exact Mass439.19
IUPAC NameN-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
SMILESCCOc1cccc(CNCCNc2ccc([N+](=O)[O-])cc2)c1OCc1ccccc1F
InChIInChI=1S/C24H26FN3O4/c1-2-31-23-9-5-7-18(24(23)32-17-19-6-3-4-8-22(19)25)16-26-14-15-27-20-10-12-21(13-11-20)28(29)30/h3-13,26-27H,2,14-17H2,1H3
InChIKeyDYPJRBWXKJFYFC-UHFFFAOYSA-N
XLogP4.91
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4724403
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4722311
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717777
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291558
N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291638
1-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride
CID 17216203
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4722314
N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine;hydrochloride
CID 17212617
N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717790
3-butoxy-N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 17207951
N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine
CID 17212648
4-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide
CID 17212596

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine (CID 17212592) is N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine is CCOc1cccc(CNCCNc2ccc([N+](=O)[O-])cc2)c1OCc1ccccc1F.
What is the InChIKey of N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
The InChIKey is DYPJRBWXKJFYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O4/c1-2-31-23-9-5-7-18(24(23)32-17-19-6-3-4-8-22(19)25)16-26-14-15-27-20-10-12-21(13-11-20)28(29)30/h3-13,26-27H,2,14-17H2,1H3.
What are the key properties of N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine has a molecular weight of 439.49 g/mol, XLogP of 4.91, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 17212592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).