2-[2-chloro-4-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]-6-methoxyphenoxy]acetamide;hydrochloride

C18H21Cl3N4O5 — CID 17292442

IUPAC2-[2-chloro-4-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]-6-methoxyphenoxy]acetamide;hydrochloride
SMILESCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Cl)c1OCC(N)=O.Cl
InChIInChI=1S/C18H20Cl2N4O5.ClH/c1-28-16-7-11(6-14(20)18(16)29-10-17(21)25)9-22-4-5-23-15-3-2-12(24(26)27)8-13(15)19;/h2-3,6-8,22-23H,4-5,9-10H2,1H3,(H2,21,25);1H
InChIKeySWNRPOOFHOYQCW-UHFFFAOYSA-N
MW479.75 g/mol
LogP3.40
Rot. Bonds11

About 2-[2-chloro-4-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]-6-methoxyphenoxy]acetamide;hydrochloride

2-[2-chloro-4-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]-6-methoxyphenoxy]acetamide;hydrochloride (PubChem CID 17292442) has the molecular formula C18H21Cl3N4O5 and a molecular weight of 479.75 g/mol. Its IUPAC name is 2-[2-chloro-4-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]-6-methoxyphenoxy]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[2-chloro-4-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]-6-methoxyphenoxy]acetamide;hydrochloride
PubChem CID17292442
Molecular FormulaC18H21Cl3N4O5
Molecular Weight479.75 g/mol
Exact Mass478.06
IUPAC Name2-[2-chloro-4-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]-6-methoxyphenoxy]acetamide;hydrochloride
SMILESCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Cl)c1OCC(N)=O.Cl
InChIInChI=1S/C18H20Cl2N4O5.ClH/c1-28-16-7-11(6-14(20)18(16)29-10-17(21)25)9-22-4-5-23-15-3-2-12(24(26)27)8-13(15)19;/h2-3,6-8,22-23H,4-5,9-10H2,1H3,(H2,21,25);1H
InChIKeySWNRPOOFHOYQCW-UHFFFAOYSA-N
XLogP3.40
TPSA128.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.75
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-5-methoxy-4-phenylmethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17292437
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 4717711
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-4-ethoxy-5-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717862
N'-(2-chloro-4-nitrophenyl)-N-[(3,4-diethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17292473
2-[4-bromo-2-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]phenoxy]acetamide
CID 17053799
2-[2-chloro-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]acetamide
CID 4716345
2-[4-[(but-2-ynylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide
CID 115866328
2-[2-chloro-4-[[3-(dimethylamino)propylamino]methyl]-6-methoxyphenoxy]acetamide;dihydrochloride
CID 17293104
2-[2-chloro-6-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]acetamide
CID 28548296

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]-6-methoxyphenoxy]acetamide;hydrochloride?
The IUPAC name of 2-[2-chloro-4-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]-6-methoxyphenoxy]acetamide;hydrochloride (CID 17292442) is 2-[2-chloro-4-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]-6-methoxyphenoxy]acetamide;hydrochloride.
What is the SMILES notation for 2-[2-chloro-4-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]-6-methoxyphenoxy]acetamide;hydrochloride?
The canonical SMILES for 2-[2-chloro-4-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]-6-methoxyphenoxy]acetamide;hydrochloride is COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Cl)c1OCC(N)=O.Cl.
What is the InChIKey of 2-[2-chloro-4-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]-6-methoxyphenoxy]acetamide;hydrochloride?
The InChIKey is SWNRPOOFHOYQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4O5.ClH/c1-28-16-7-11(6-14(20)18(16)29-10-17(21)25)9-22-4-5-23-15-3-2-12(24(26)27)8-13(15)19;/h2-3,6-8,22-23H,4-5,9-10H2,1H3,(H2,21,25);1H.
What are the key properties of 2-[2-chloro-4-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]-6-methoxyphenoxy]acetamide;hydrochloride?
2-[2-chloro-4-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]-6-methoxyphenoxy]acetamide;hydrochloride has a molecular weight of 479.75 g/mol, XLogP of 3.40, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]-6-methoxyphenoxy]acetamide;hydrochloride is sourced from PubChem (CID 17292442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).