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

C18H19N3O5 — CID 9255540

IUPACN-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCOc1ccc(CNC(=O)[C@H](C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H19N3O5/c1-12(17(22)19-11-13-6-8-16(26-2)9-7-13)20-18(23)14-4-3-5-15(10-14)21(24)25/h3-10,12H,11H2,1-2H3,(H,19,22)(H,20,23)/t12-/m0/s1
InChIKeyRRNKXCGNRKWTFV-LBPRGKRZSA-N
MW357.37 g/mol
LogP2.04
Rot. Bonds7

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

N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide (PubChem CID 9255540) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
PubChem CID9255540
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC NameN-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCOc1ccc(CNC(=O)[C@H](C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H19N3O5/c1-12(17(22)19-11-13-6-8-16(26-2)9-7-13)20-18(23)14-4-3-5-15(10-14)21(24)25/h3-10,12H,11H2,1-2H3,(H,19,22)(H,20,23)/t12-/m0/s1
InChIKeyRRNKXCGNRKWTFV-LBPRGKRZSA-N
XLogP2.04
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.04
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

N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9269013
[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 18075875
N-[1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51155108
N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 41143393
N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119382495
3-nitro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]benzamide
CID 47106862
N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 3558728
3-nitro-N-[1-oxo-1-[[2-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]benzamide
CID 85487705
(3S)-3-(4-methoxyphenyl)-3-[(3-nitrobenzoyl)amino]propanoic acid
CID 709739
N-[1-[2-(3-chlorophenyl)ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 78792128
N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3-nitrobenzamide
CID 18277729
3-nitro-N-[(4-propoxyphenyl)methyl]benzamide
CID 71822488

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide (CID 9255540) is N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide is COc1ccc(CNC(=O)[C@H](C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The InChIKey is RRNKXCGNRKWTFV-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-12(17(22)19-11-13-6-8-16(26-2)9-7-13)20-18(23)14-4-3-5-15(10-14)21(24)25/h3-10,12H,11H2,1-2H3,(H,19,22)(H,20,23)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide has a molecular weight of 357.37 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 9255540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).