N-(2,4-dibromo-6-methylphenyl)-2-[3-(4-nitroanilino)propylamino]acetamide

C18H20Br2N4O3 — CID 3439991

IUPACN-(2,4-dibromo-6-methylphenyl)-2-[3-(4-nitroanilino)propylamino]acetamide
SMILESCc1cc(Br)cc(Br)c1NC(=O)CNCCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20Br2N4O3/c1-12-9-13(19)10-16(20)18(12)23-17(25)11-21-7-2-8-22-14-3-5-15(6-4-14)24(26)27/h3-6,9-10,21-22H,2,7-8,11H2,1H3,(H,23,25)
InChIKeyNMFDXWXCWYTTLM-UHFFFAOYSA-N
MW500.19 g/mol
LogP4.46
Rot. Bonds9

About N-(2,4-dibromo-6-methylphenyl)-2-[3-(4-nitroanilino)propylamino]acetamide

N-(2,4-dibromo-6-methylphenyl)-2-[3-(4-nitroanilino)propylamino]acetamide (PubChem CID 3439991) has the molecular formula C18H20Br2N4O3 and a molecular weight of 500.19 g/mol. Its IUPAC name is N-(2,4-dibromo-6-methylphenyl)-2-[3-(4-nitroanilino)propylamino]acetamide.

Molecular Properties

Compound NameN-(2,4-dibromo-6-methylphenyl)-2-[3-(4-nitroanilino)propylamino]acetamide
PubChem CID3439991
Molecular FormulaC18H20Br2N4O3
Molecular Weight500.19 g/mol
Exact Mass497.99
IUPAC NameN-(2,4-dibromo-6-methylphenyl)-2-[3-(4-nitroanilino)propylamino]acetamide
SMILESCc1cc(Br)cc(Br)c1NC(=O)CNCCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20Br2N4O3/c1-12-9-13(19)10-16(20)18(12)23-17(25)11-21-7-2-8-22-14-3-5-15(6-4-14)24(26)27/h3-6,9-10,21-22H,2,7-8,11H2,1H3,(H,23,25)
InChIKeyNMFDXWXCWYTTLM-UHFFFAOYSA-N
XLogP4.46
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.19
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[3-(4-nitroanilino)propylamino]-N-(4-nitrophenyl)acetamide
CID 3610895
4-[[2-(4-nitroanilino)-2-oxoethyl]amino]butanoic acid
CID 43473746
N-(3-bromophenyl)-4-(4-nitroanilino)butanamide
CID 29199698
N-[3-(4-nitroanilino)propyl]acetamide
CID 2885784
2-(4-bromoanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 7535590
2-(butylamino)-N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide;hydrochloride
CID 139650784
N-[3-(4-nitroanilino)propyl]-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide
CID 17066812
N-(4-chloro-2-methylphenyl)-4-(4-nitroanilino)butanamide
CID 36664825
N-(2-bromophenyl)-2-(4-nitroanilino)acetamide
CID 4780880
2-bromo-N-[3-(4-nitroanilino)propyl]benzamide
CID 2883203
2-cyano-N-(2,4-dibromo-6-methylphenyl)acetamide
CID 168520217
N-(2,4-dimethylphenyl)-2-(4-nitroanilino)acetamide
CID 9082075

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dibromo-6-methylphenyl)-2-[3-(4-nitroanilino)propylamino]acetamide?
The IUPAC name of N-(2,4-dibromo-6-methylphenyl)-2-[3-(4-nitroanilino)propylamino]acetamide (CID 3439991) is N-(2,4-dibromo-6-methylphenyl)-2-[3-(4-nitroanilino)propylamino]acetamide.
What is the SMILES notation for N-(2,4-dibromo-6-methylphenyl)-2-[3-(4-nitroanilino)propylamino]acetamide?
The canonical SMILES for N-(2,4-dibromo-6-methylphenyl)-2-[3-(4-nitroanilino)propylamino]acetamide is Cc1cc(Br)cc(Br)c1NC(=O)CNCCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2,4-dibromo-6-methylphenyl)-2-[3-(4-nitroanilino)propylamino]acetamide?
The InChIKey is NMFDXWXCWYTTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Br2N4O3/c1-12-9-13(19)10-16(20)18(12)23-17(25)11-21-7-2-8-22-14-3-5-15(6-4-14)24(26)27/h3-6,9-10,21-22H,2,7-8,11H2,1H3,(H,23,25).
What are the key properties of N-(2,4-dibromo-6-methylphenyl)-2-[3-(4-nitroanilino)propylamino]acetamide?
N-(2,4-dibromo-6-methylphenyl)-2-[3-(4-nitroanilino)propylamino]acetamide has a molecular weight of 500.19 g/mol, XLogP of 4.46, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dibromo-6-methylphenyl)-2-[3-(4-nitroanilino)propylamino]acetamide is sourced from PubChem (CID 3439991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).