N-[1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide

C19H20FN3O5 — CID 51185313

IUPACN-[1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCOc1ccc(CN(C)C(=O)C(C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C19H20FN3O5/c1-12(21-18(24)14-5-4-6-15(10-14)23(26)27)19(25)22(2)11-13-7-8-17(28-3)16(20)9-13/h4-10,12H,11H2,1-3H3,(H,21,24)
InChIKeyCLATVCOLRMVVES-UHFFFAOYSA-N
MW389.38 g/mol
LogP2.52
Rot. Bonds7

About N-[1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide

N-[1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide (PubChem CID 51185313) has the molecular formula C19H20FN3O5 and a molecular weight of 389.38 g/mol. Its IUPAC name is N-[1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
PubChem CID51185313
Molecular FormulaC19H20FN3O5
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC NameN-[1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCOc1ccc(CN(C)C(=O)C(C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C19H20FN3O5/c1-12(21-18(24)14-5-4-6-15(10-14)23(26)27)19(25)22(2)11-13-7-8-17(28-3)16(20)9-13/h4-10,12H,11H2,1-3H3,(H,21,24)
InChIKeyCLATVCOLRMVVES-UHFFFAOYSA-N
XLogP2.52
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 52.52
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

N-[1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51155108
N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51162924
N-[1-[methyl-[(3-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 47027180
N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9269013
N-[1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-1-oxopropan-2-yl]benzamide
CID 55619064
2-methoxy-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 112685838
2-chloro-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 54875128
N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55363872
N-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9138806
N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9255540
(2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 9431803
1-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-nitrophenyl)urea
CID 31682752

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide (CID 51185313) is N-[1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide is COc1ccc(CN(C)C(=O)C(C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1F.
What is the InChIKey of N-[1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The InChIKey is CLATVCOLRMVVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O5/c1-12(21-18(24)14-5-4-6-15(10-14)23(26)27)19(25)22(2)11-13-7-8-17(28-3)16(20)9-13/h4-10,12H,11H2,1-3H3,(H,21,24).
What are the key properties of N-[1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
N-[1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide has a molecular weight of 389.38 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 51185313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).