N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-(methylamino)-3-nitrobenzamide

C17H18FN3O4 — CID 18192698

IUPACN-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-(methylamino)-3-nitrobenzamide
SMILESCNc1ccc(C(=O)N(C)Cc2ccc(OC)c(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18FN3O4/c1-19-14-6-5-12(9-15(14)21(23)24)17(22)20(2)10-11-4-7-16(25-3)13(18)8-11/h4-9,19H,10H2,1-3H3
InChIKeyDQWMEIGPCUZTDK-UHFFFAOYSA-N
MW347.35 g/mol
LogP3.06
Rot. Bonds6

About N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-(methylamino)-3-nitrobenzamide

N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-(methylamino)-3-nitrobenzamide (PubChem CID 18192698) has the molecular formula C17H18FN3O4 and a molecular weight of 347.35 g/mol. Its IUPAC name is N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-(methylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-(methylamino)-3-nitrobenzamide
PubChem CID18192698
Molecular FormulaC17H18FN3O4
Molecular Weight347.35 g/mol
Exact Mass347.13
IUPAC NameN-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-(methylamino)-3-nitrobenzamide
SMILESCNc1ccc(C(=O)N(C)Cc2ccc(OC)c(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18FN3O4/c1-19-14-6-5-12(9-15(14)21(23)24)17(22)20(2)10-11-4-7-16(25-3)13(18)8-11/h4-9,19H,10H2,1-3H3
InChIKeyDQWMEIGPCUZTDK-UHFFFAOYSA-N
XLogP3.06
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(3-fluoro-4-methoxyphenyl)methyl-methylcarbamoyl]benzoate
CID 31917214
4-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylbenzamide
CID 78797061
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-methylbenzamide
CID 16961078
4-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylbenzamide
CID 60652530
4-fluoro-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-3-nitrobenzamide
CID 9482800
4-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzamide
CID 18192640
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide
CID 18115818
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 18193667
N-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethoxy-N-methylbenzamide
CID 18115808
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methoxy-N-methylbenzamide
CID 78796913
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-(methylsulfanylmethyl)benzamide
CID 86978090
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide
CID 9151136

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-(methylamino)-3-nitrobenzamide?
The IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-(methylamino)-3-nitrobenzamide (CID 18192698) is N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-(methylamino)-3-nitrobenzamide.
What is the SMILES notation for N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-(methylamino)-3-nitrobenzamide?
The canonical SMILES for N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-(methylamino)-3-nitrobenzamide is CNc1ccc(C(=O)N(C)Cc2ccc(OC)c(F)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-(methylamino)-3-nitrobenzamide?
The InChIKey is DQWMEIGPCUZTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O4/c1-19-14-6-5-12(9-15(14)21(23)24)17(22)20(2)10-11-4-7-16(25-3)13(18)8-11/h4-9,19H,10H2,1-3H3.
What are the key properties of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-(methylamino)-3-nitrobenzamide?
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-(methylamino)-3-nitrobenzamide has a molecular weight of 347.35 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-(methylamino)-3-nitrobenzamide is sourced from PubChem (CID 18192698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).