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

C19H21N3O6 — CID 9269013

IUPACN-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCOc1ccc(CNC(=O)[C@H](C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C19H21N3O6/c1-12(21-19(24)14-5-4-6-15(10-14)22(25)26)18(23)20-11-13-7-8-16(27-2)17(9-13)28-3/h4-10,12H,11H2,1-3H3,(H,20,23)(H,21,24)/t12-/m0/s1
InChIKeyMOHYNHSWCSVGKU-LBPRGKRZSA-N
MW387.39 g/mol
LogP2.05
Rot. Bonds8

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

N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide (PubChem CID 9269013) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
PubChem CID9269013
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC NameN-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCOc1ccc(CNC(=O)[C@H](C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C19H21N3O6/c1-12(21-19(24)14-5-4-6-15(10-14)22(25)26)18(23)20-11-13-7-8-16(27-2)17(9-13)28-3/h4-10,12H,11H2,1-3H3,(H,20,23)(H,21,24)/t12-/m0/s1
InChIKeyMOHYNHSWCSVGKU-LBPRGKRZSA-N
XLogP2.05
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9255540
N-[(4-butoxy-3-methoxyphenyl)methyl]-3-nitrobenzamide
CID 39971484
N-[(3,4-dimethoxyphenyl)methyl]-3-(3-nitrophenyl)but-2-enamide
CID 57309385
N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 41143393
3-nitro-N-[1-oxo-1-[[2-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]benzamide
CID 85487705
3-nitro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]benzamide
CID 47106862
N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119382495
N-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9138806
N-[1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51185313
3-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid
CID 119211447
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-nitrophenoxy)propanamide
CID 17374683
N-[1-[2-(3-chlorophenyl)ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 78792128

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide (CID 9269013) is N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide is COc1ccc(CNC(=O)[C@H](C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The InChIKey is MOHYNHSWCSVGKU-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21N3O6/c1-12(21-19(24)14-5-4-6-15(10-14)22(25)26)18(23)20-11-13-7-8-16(27-2)17(9-13)28-3/h4-10,12H,11H2,1-3H3,(H,20,23)(H,21,24)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide has a molecular weight of 387.39 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 9269013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).