N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine

C18H22ClN3O4 — CID 4717862

IUPACN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
SMILESCCOc1c(Cl)cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C18H22ClN3O4/c1-3-26-18-16(19)10-13(11-17(18)25-2)12-20-8-9-21-14-4-6-15(7-5-14)22(23)24/h4-7,10-11,20-21H,3,8-9,12H2,1-2H3
InChIKeyISAYZAUAZDNDIM-UHFFFAOYSA-N
MW379.84 g/mol
LogP3.86
Rot. Bonds10

About N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine

N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine (PubChem CID 4717862) has the molecular formula C18H22ClN3O4 and a molecular weight of 379.84 g/mol. Its IUPAC name is N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
PubChem CID4717862
Molecular FormulaC18H22ClN3O4
Molecular Weight379.84 g/mol
Exact Mass379.13
IUPAC NameN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
SMILESCCOc1c(Cl)cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C18H22ClN3O4/c1-3-26-18-16(19)10-13(11-17(18)25-2)12-20-8-9-21-14-4-6-15(7-5-14)22(23)24/h4-7,10-11,20-21H,3,8-9,12H2,1-2H3
InChIKeyISAYZAUAZDNDIM-UHFFFAOYSA-N
XLogP3.86
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 53.86
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-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 4722308
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291619
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717829
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4722314
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4722316
N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126119651
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17292475
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17292470
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 4717711
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291556
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17292437
2-[2-chloro-4-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]-6-methoxyphenoxy]acetamide;hydrochloride
CID 17292442

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine (CID 4717862) is N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine is CCOc1c(Cl)cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
The InChIKey is ISAYZAUAZDNDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O4/c1-3-26-18-16(19)10-13(11-17(18)25-2)12-20-8-9-21-14-4-6-15(7-5-14)22(23)24/h4-7,10-11,20-21H,3,8-9,12H2,1-2H3.
What are the key properties of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine has a molecular weight of 379.84 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 4717862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).