2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-N-methyl-5-nitrobenzamide

C18H21FN4O3 — CID 133411307

IUPAC2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccc(CN(C)C)c(F)c1
InChIInChI=1S/C18H21FN4O3/c1-20-18(24)15-9-14(23(25)26)6-7-17(15)21-10-12-4-5-13(11-22(2)3)16(19)8-12/h4-9,21H,10-11H2,1-3H3,(H,20,24)
InChIKeyAEZVVORVTCCJCD-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.77
Rot. Bonds7

About 2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-N-methyl-5-nitrobenzamide

2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-N-methyl-5-nitrobenzamide (PubChem CID 133411307) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is 2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-N-methyl-5-nitrobenzamide
PubChem CID133411307
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Name2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccc(CN(C)C)c(F)c1
InChIInChI=1S/C18H21FN4O3/c1-20-18(24)15-9-14(23(25)26)6-7-17(15)21-10-12-4-5-13(11-22(2)3)16(19)8-12/h4-9,21H,10-11H2,1-3H3,(H,20,24)
InChIKeyAEZVVORVTCCJCD-UHFFFAOYSA-N
XLogP2.77
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.77
H-Bond Donors ≤ 52
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

2-amino-N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-5-nitrobenzamide
CID 100673050
2-[(3-fluoro-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide
CID 87020986
4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzonitrile
CID 133411413
2-[(3-hydroxy-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide
CID 86938923
N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133411347
4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzenesulfonamide
CID 133411459
N-methyl-5-nitro-2-[[3-(propan-2-yloxymethyl)phenyl]methylamino]benzamide
CID 87021113
2-(benzylamino)-N-[(4-fluorophenyl)methyl]-5-nitrobenzamide
CID 7551323
2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide
CID 133431053
2-fluoro-N-methyl-5-nitrobenzamide
CID 43377394
2-[[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-N-methyl-5-nitrobenzamide
CID 87020755
2-[(4-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide
CID 87020741

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-N-methyl-5-nitrobenzamide?
The IUPAC name of 2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-N-methyl-5-nitrobenzamide (CID 133411307) is 2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-N-methyl-5-nitrobenzamide.
What is the SMILES notation for 2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-N-methyl-5-nitrobenzamide?
The canonical SMILES for 2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-N-methyl-5-nitrobenzamide is CNC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccc(CN(C)C)c(F)c1.
What is the InChIKey of 2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-N-methyl-5-nitrobenzamide?
The InChIKey is AEZVVORVTCCJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3/c1-20-18(24)15-9-14(23(25)26)6-7-17(15)21-10-12-4-5-13(11-22(2)3)16(19)8-12/h4-9,21H,10-11H2,1-3H3,(H,20,24).
What are the key properties of 2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-N-methyl-5-nitrobenzamide?
2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-N-methyl-5-nitrobenzamide has a molecular weight of 360.39 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 133411307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).