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

C19H21N3O5 — CID 51155108

IUPACN-[1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCOc1ccc(CN(C)C(=O)C(C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H21N3O5/c1-13(20-18(23)15-5-4-6-16(11-15)22(25)26)19(24)21(2)12-14-7-9-17(27-3)10-8-14/h4-11,13H,12H2,1-3H3,(H,20,23)
InChIKeyBDOIYBAMGKGKBG-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.38
Rot. Bonds7

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

N-[1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide (PubChem CID 51155108) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is N-[1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
PubChem CID51155108
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC NameN-[1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCOc1ccc(CN(C)C(=O)C(C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H21N3O5/c1-13(20-18(23)15-5-4-6-16(11-15)22(25)26)19(24)21(2)12-14-7-9-17(27-3)10-8-14/h4-11,13H,12H2,1-3H3,(H,20,23)
InChIKeyBDOIYBAMGKGKBG-UHFFFAOYSA-N
XLogP2.38
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.38
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-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51185313
N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9255540
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-[(4-methoxyphenyl)methyl]-N-methyl-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132666655
N-[(2S)-1-[2-(3-chlorophenoxy)ethyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55934755
(3S)-3-(4-methoxyphenyl)-3-[(3-nitrobenzoyl)amino]propanoic acid
CID 709739
2-methoxy-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 112685838
N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 3558728
N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55363872
2-chloro-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 54875128
N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9269013

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide (CID 51155108) is N-[1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-[(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)cc1.
What is the InChIKey of N-[1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The InChIKey is BDOIYBAMGKGKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-13(20-18(23)15-5-4-6-16(11-15)22(25)26)19(24)21(2)12-14-7-9-17(27-3)10-8-14/h4-11,13H,12H2,1-3H3,(H,20,23).
What are the key properties of N-[1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
N-[1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide has a molecular weight of 371.39 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 51155108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).