N-[2-(4-amino-3-methylphenyl)ethyl]-2-(3,5-dibromo-4-methylphenyl)acetamide;2-(3,5-dibromo-4-methylphenyl)-N-[2-(3-methyl-4-nitrophenyl)ethyl]acetamide;dichlorotin;dihydrate

C36H42Br4Cl2N4O6Sn — CID 158140713

IUPACN-[2-(4-amino-3-methylphenyl)ethyl]-2-(3,5-dibromo-4-methylphenyl)acetamide;2-(3,5-dibromo-4-methylphenyl)-N-[2-(3-methyl-4-nitrophenyl)ethyl]acetamide;dichlorotin;dihydrate
SMILESCc1cc(CCNC(=O)Cc2cc(Br)c(C)c(Br)c2)ccc1N.Cc1cc(CCNC(=O)Cc2cc(Br)c(C)c(Br)c2)ccc1[N+](=O)[O-].Cl[Sn]Cl.O.O
InChIInChI=1S/C18H18Br2N2O3.C18H20Br2N2O.2ClH.2H2O.Sn/c1-11-7-13(3-4-17(11)22(24)25)5-6-21-18(23)10-14-8-15(19)12(2)16(20)9-14;1-11-7-13(3-4-17(11)21)5-6-22-18(23)10-14-8-15(19)12(2)16(20)9-14;;;;;/h3-4,7-9H,5-6,10H2,1-2H3,(H,21,23);3-4,7-9H,5-6,10,21H2,1-2H3,(H,22,23);2*1H;2*1H2;/q;;;;;;+2/p-2
InChIKeyJKIZRERGYGITIA-UHFFFAOYSA-L
MW1135.99 g/mol
LogP8.30
Rot. Bonds11

About N-[2-(4-amino-3-methylphenyl)ethyl]-2-(3,5-dibromo-4-methylphenyl)acetamide;2-(3,5-dibromo-4-methylphenyl)-N-[2-(3-methyl-4-nitrophenyl)ethyl]acetamide;dichlorotin;dihydrate

N-[2-(4-amino-3-methylphenyl)ethyl]-2-(3,5-dibromo-4-methylphenyl)acetamide;2-(3,5-dibromo-4-methylphenyl)-N-[2-(3-methyl-4-nitrophenyl)ethyl]acetamide;dichlorotin;dihydrate (PubChem CID 158140713) has the molecular formula C36H42Br4Cl2N4O6Sn and a molecular weight of 1135.99 g/mol. Its IUPAC name is N-[2-(4-amino-3-methylphenyl)ethyl]-2-(3,5-dibromo-4-methylphenyl)acetamide;2-(3,5-dibromo-4-methylphenyl)-N-[2-(3-methyl-4-nitrophenyl)ethyl]acetamide;dichlorotin;dihydrate.

Molecular Properties

Compound NameN-[2-(4-amino-3-methylphenyl)ethyl]-2-(3,5-dibromo-4-methylphenyl)acetamide;2-(3,5-dibromo-4-methylphenyl)-N-[2-(3-methyl-4-nitrophenyl)ethyl]acetamide;dichlorotin;dihydrate
PubChem CID158140713
Molecular FormulaC36H42Br4Cl2N4O6Sn
Molecular Weight1135.99 g/mol
Exact Mass1131.82
IUPAC NameN-[2-(4-amino-3-methylphenyl)ethyl]-2-(3,5-dibromo-4-methylphenyl)acetamide;2-(3,5-dibromo-4-methylphenyl)-N-[2-(3-methyl-4-nitrophenyl)ethyl]acetamide;dichlorotin;dihydrate
SMILESCc1cc(CCNC(=O)Cc2cc(Br)c(C)c(Br)c2)ccc1N.Cc1cc(CCNC(=O)Cc2cc(Br)c(C)c(Br)c2)ccc1[N+](=O)[O-].Cl[Sn]Cl.O.O
InChIInChI=1S/C18H18Br2N2O3.C18H20Br2N2O.2ClH.2H2O.Sn/c1-11-7-13(3-4-17(11)22(24)25)5-6-21-18(23)10-14-8-15(19)12(2)16(20)9-14;1-11-7-13(3-4-17(11)21)5-6-22-18(23)10-14-8-15(19)12(2)16(20)9-14;;;;;/h3-4,7-9H,5-6,10H2,1-2H3,(H,21,23);3-4,7-9H,5-6,10,21H2,1-2H3,(H,22,23);2*1H;2*1H2;/q;;;;;;+2/p-2
InChIKeyJKIZRERGYGITIA-UHFFFAOYSA-L
XLogP8.30
TPSA190.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001135.99
LogP ≤ 58.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-methyl-4-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 1346453
2-(3-methyl-4-nitrophenyl)acetamide
CID 90937348
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CID 19974538
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-nitrophenoxy)acetamide
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[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-methyl-4-nitrobenzoate
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ethyl 3-(3-methyl-4-nitrophenyl)propanoate
CID 174727646
2-chloro-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 22505904
N-[2-(3,4-diethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide
CID 8781324
2-amino-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 61218715
2-amino-N-[2-(3,4-dimethylphenyl)ethyl]acetamide
CID 82492265
2-(4-acetamidophenyl)-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 14180969
N-[2-[4-(2-benzamidoethyl)-3-nitrophenyl]ethyl]benzamide
CID 2750273

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-amino-3-methylphenyl)ethyl]-2-(3,5-dibromo-4-methylphenyl)acetamide;2-(3,5-dibromo-4-methylphenyl)-N-[2-(3-methyl-4-nitrophenyl)ethyl]acetamide;dichlorotin;dihydrate?
The IUPAC name of N-[2-(4-amino-3-methylphenyl)ethyl]-2-(3,5-dibromo-4-methylphenyl)acetamide;2-(3,5-dibromo-4-methylphenyl)-N-[2-(3-methyl-4-nitrophenyl)ethyl]acetamide;dichlorotin;dihydrate (CID 158140713) is N-[2-(4-amino-3-methylphenyl)ethyl]-2-(3,5-dibromo-4-methylphenyl)acetamide;2-(3,5-dibromo-4-methylphenyl)-N-[2-(3-methyl-4-nitrophenyl)ethyl]acetamide;dichlorotin;dihydrate.
What is the SMILES notation for N-[2-(4-amino-3-methylphenyl)ethyl]-2-(3,5-dibromo-4-methylphenyl)acetamide;2-(3,5-dibromo-4-methylphenyl)-N-[2-(3-methyl-4-nitrophenyl)ethyl]acetamide;dichlorotin;dihydrate?
The canonical SMILES for N-[2-(4-amino-3-methylphenyl)ethyl]-2-(3,5-dibromo-4-methylphenyl)acetamide;2-(3,5-dibromo-4-methylphenyl)-N-[2-(3-methyl-4-nitrophenyl)ethyl]acetamide;dichlorotin;dihydrate is Cc1cc(CCNC(=O)Cc2cc(Br)c(C)c(Br)c2)ccc1N.Cc1cc(CCNC(=O)Cc2cc(Br)c(C)c(Br)c2)ccc1[N+](=O)[O-].Cl[Sn]Cl.O.O.
What is the InChIKey of N-[2-(4-amino-3-methylphenyl)ethyl]-2-(3,5-dibromo-4-methylphenyl)acetamide;2-(3,5-dibromo-4-methylphenyl)-N-[2-(3-methyl-4-nitrophenyl)ethyl]acetamide;dichlorotin;dihydrate?
The InChIKey is JKIZRERGYGITIA-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H18Br2N2O3.C18H20Br2N2O.2ClH.2H2O.Sn/c1-11-7-13(3-4-17(11)22(24)25)5-6-21-18(23)10-14-8-15(19)12(2)16(20)9-14;1-11-7-13(3-4-17(11)21)5-6-22-18(23)10-14-8-15(19)12(2)16(20)9-14;;;;;/h3-4,7-9H,5-6,10H2,1-2H3,(H,21,23);3-4,7-9H,5-6,10,21H2,1-2H3,(H,22,23);2*1H;2*1H2;/q;;;;;;+2/p-2.
What are the key properties of N-[2-(4-amino-3-methylphenyl)ethyl]-2-(3,5-dibromo-4-methylphenyl)acetamide;2-(3,5-dibromo-4-methylphenyl)-N-[2-(3-methyl-4-nitrophenyl)ethyl]acetamide;dichlorotin;dihydrate?
N-[2-(4-amino-3-methylphenyl)ethyl]-2-(3,5-dibromo-4-methylphenyl)acetamide;2-(3,5-dibromo-4-methylphenyl)-N-[2-(3-methyl-4-nitrophenyl)ethyl]acetamide;dichlorotin;dihydrate has a molecular weight of 1135.99 g/mol, XLogP of 8.30, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-amino-3-methylphenyl)ethyl]-2-(3,5-dibromo-4-methylphenyl)acetamide;2-(3,5-dibromo-4-methylphenyl)-N-[2-(3-methyl-4-nitrophenyl)ethyl]acetamide;dichlorotin;dihydrate is sourced from PubChem (CID 158140713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).