N-[3-(3-chlorophenoxy)propyl]-N,4-dimethyl-3-nitrobenzamide

C18H19ClN2O4 — CID 55898199

IUPACN-[3-(3-chlorophenoxy)propyl]-N,4-dimethyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)N(C)CCCOc2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19ClN2O4/c1-13-7-8-14(11-17(13)21(23)24)18(22)20(2)9-4-10-25-16-6-3-5-15(19)12-16/h3,5-8,11-12H,4,9-10H2,1-2H3
InChIKeyHSZBGZFGJVBLME-UHFFFAOYSA-N
MW362.81 g/mol
LogP4.10
Rot. Bonds7

About N-[3-(3-chlorophenoxy)propyl]-N,4-dimethyl-3-nitrobenzamide

N-[3-(3-chlorophenoxy)propyl]-N,4-dimethyl-3-nitrobenzamide (PubChem CID 55898199) has the molecular formula C18H19ClN2O4 and a molecular weight of 362.81 g/mol. Its IUPAC name is N-[3-(3-chlorophenoxy)propyl]-N,4-dimethyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(3-chlorophenoxy)propyl]-N,4-dimethyl-3-nitrobenzamide
PubChem CID55898199
Molecular FormulaC18H19ClN2O4
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC NameN-[3-(3-chlorophenoxy)propyl]-N,4-dimethyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)N(C)CCCOc2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19ClN2O4/c1-13-7-8-14(11-17(13)21(23)24)18(22)20(2)9-4-10-25-16-6-3-5-15(19)12-16/h3,5-8,11-12H,4,9-10H2,1-2H3
InChIKeyHSZBGZFGJVBLME-UHFFFAOYSA-N
XLogP4.10
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-chlorophenoxy)propyl]-3-(methanesulfonamido)-N,4-dimethylbenzamide
CID 55956047
N-[(3-chlorophenyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 27795202
N-[3-(3-chlorophenoxy)propyl]-N,2,3-trimethylquinoxaline-6-carboxamide
CID 55897423
4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-nitrobenzamide
CID 46629079
5-amino-N-[3-(3-chlorophenoxy)propyl]-N,2-dimethylbenzamide
CID 120624386
4-[4-[3-(3-chlorophenoxy)propyl-methylcarbamoyl]phenoxy]benzamide
CID 56549046
4-amino-N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-nitrobenzamide
CID 27795603
4-chloro-N-methyl-N-(3-methylsulfanylpropyl)-3-nitrobenzamide
CID 114217633
N-[3-(3-chlorophenoxy)propyl]-N-methyltetrazolo[1,5-a]pyridine-6-carboxamide
CID 71853795
N-[2-(3-chlorophenoxy)ethyl]-3,5-dimethoxy-N-methylbenzamide
CID 27446793
2,6-dichloro-N-[2-(3-chlorophenoxy)ethyl]-N-methylpyridine-4-carboxamide
CID 78819673
2-(3-methylphenoxy)ethyl 4-methyl-3-nitrobenzoate
CID 2628355

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chlorophenoxy)propyl]-N,4-dimethyl-3-nitrobenzamide?
The IUPAC name of N-[3-(3-chlorophenoxy)propyl]-N,4-dimethyl-3-nitrobenzamide (CID 55898199) is N-[3-(3-chlorophenoxy)propyl]-N,4-dimethyl-3-nitrobenzamide.
What is the SMILES notation for N-[3-(3-chlorophenoxy)propyl]-N,4-dimethyl-3-nitrobenzamide?
The canonical SMILES for N-[3-(3-chlorophenoxy)propyl]-N,4-dimethyl-3-nitrobenzamide is Cc1ccc(C(=O)N(C)CCCOc2cccc(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[3-(3-chlorophenoxy)propyl]-N,4-dimethyl-3-nitrobenzamide?
The InChIKey is HSZBGZFGJVBLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4/c1-13-7-8-14(11-17(13)21(23)24)18(22)20(2)9-4-10-25-16-6-3-5-15(19)12-16/h3,5-8,11-12H,4,9-10H2,1-2H3.
What are the key properties of N-[3-(3-chlorophenoxy)propyl]-N,4-dimethyl-3-nitrobenzamide?
N-[3-(3-chlorophenoxy)propyl]-N,4-dimethyl-3-nitrobenzamide has a molecular weight of 362.81 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chlorophenoxy)propyl]-N,4-dimethyl-3-nitrobenzamide is sourced from PubChem (CID 55898199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).