N-(methylcarbamoyl)-2-[methyl-[(2-nitrophenyl)methyl]amino]propanamide

C13H18N4O4 — CID 42957856

IUPACN-(methylcarbamoyl)-2-[methyl-[(2-nitrophenyl)methyl]amino]propanamide
SMILESCNC(=O)NC(=O)C(C)N(C)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c1-9(12(18)15-13(19)14-2)16(3)8-10-6-4-5-7-11(10)17(20)21/h4-7,9H,8H2,1-3H3,(H2,14,15,18,19)
InChIKeyANOJQUIFXFHTSX-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.87
Rot. Bonds5

About N-(methylcarbamoyl)-2-[methyl-[(2-nitrophenyl)methyl]amino]propanamide

N-(methylcarbamoyl)-2-[methyl-[(2-nitrophenyl)methyl]amino]propanamide (PubChem CID 42957856) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is N-(methylcarbamoyl)-2-[methyl-[(2-nitrophenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-(methylcarbamoyl)-2-[methyl-[(2-nitrophenyl)methyl]amino]propanamide
PubChem CID42957856
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC NameN-(methylcarbamoyl)-2-[methyl-[(2-nitrophenyl)methyl]amino]propanamide
SMILESCNC(=O)NC(=O)C(C)N(C)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c1-9(12(18)15-13(19)14-2)16(3)8-10-6-4-5-7-11(10)17(20)21/h4-7,9H,8H2,1-3H3,(H2,14,15,18,19)
InChIKeyANOJQUIFXFHTSX-UHFFFAOYSA-N
XLogP0.87
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.87
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

(2S)-2-[(2-bromophenyl)methyl-methylamino]-N-(2-nitrophenyl)propanamide
CID 8515538
(2R)-N-(methylcarbamoyl)-2-[methyl-[(4-methylphenyl)methyl]amino]propanamide
CID 9024362
(2S)-2-[(4-ethylphenyl)methyl-methylamino]-N-(methylcarbamoyl)propanamide
CID 8907646
N-(tert-butylcarbamoyl)-2-[methyl-[(2-methylphenyl)methyl]amino]propanamide
CID 51243139
2-[cyclopropyl-[(2-nitrophenyl)methyl]amino]propanoic acid
CID 119994912
2-[(3-aminophenyl)methyl-methylamino]-N-(methylcarbamoyl)propanamide
CID 43458016
N-methyl-N-[(2-nitrophenyl)methyl]-3-(propan-2-ylamino)propanamide
CID 60945755
2-[methyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid
CID 62627251
3-(N-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]anilino)propanoic acid
CID 60840258
3-[methyl-[(2-nitrophenyl)methyl]amino]-3-phenylpropan-1-ol
CID 111489282
N-methyl-N-[(2-nitrophenyl)methyl]-2-propan-2-yloxyacetamide
CID 112686813
(2S)-N-(methylcarbamoyl)-2-[methyl(3-phenoxypropyl)amino]propanamide
CID 37115733

Frequently Asked Questions

What is the IUPAC name of N-(methylcarbamoyl)-2-[methyl-[(2-nitrophenyl)methyl]amino]propanamide?
The IUPAC name of N-(methylcarbamoyl)-2-[methyl-[(2-nitrophenyl)methyl]amino]propanamide (CID 42957856) is N-(methylcarbamoyl)-2-[methyl-[(2-nitrophenyl)methyl]amino]propanamide.
What is the SMILES notation for N-(methylcarbamoyl)-2-[methyl-[(2-nitrophenyl)methyl]amino]propanamide?
The canonical SMILES for N-(methylcarbamoyl)-2-[methyl-[(2-nitrophenyl)methyl]amino]propanamide is CNC(=O)NC(=O)C(C)N(C)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(methylcarbamoyl)-2-[methyl-[(2-nitrophenyl)methyl]amino]propanamide?
The InChIKey is ANOJQUIFXFHTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-9(12(18)15-13(19)14-2)16(3)8-10-6-4-5-7-11(10)17(20)21/h4-7,9H,8H2,1-3H3,(H2,14,15,18,19).
What are the key properties of N-(methylcarbamoyl)-2-[methyl-[(2-nitrophenyl)methyl]amino]propanamide?
N-(methylcarbamoyl)-2-[methyl-[(2-nitrophenyl)methyl]amino]propanamide has a molecular weight of 294.31 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(methylcarbamoyl)-2-[methyl-[(2-nitrophenyl)methyl]amino]propanamide is sourced from PubChem (CID 42957856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).