2-[ethyl-[2-(N-methyl-2-nitroanilino)acetyl]amino]acetic acid

C13H17N3O5 — CID 119206374

IUPAC2-[ethyl-[2-(N-methyl-2-nitroanilino)acetyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)CN(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O5/c1-3-15(9-13(18)19)12(17)8-14(2)10-6-4-5-7-11(10)16(20)21/h4-7H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyJHRGNFQHDYADIT-UHFFFAOYSA-N
MW295.30 g/mol
LogP0.96
Rot. Bonds7

About 2-[ethyl-[2-(N-methyl-2-nitroanilino)acetyl]amino]acetic acid

2-[ethyl-[2-(N-methyl-2-nitroanilino)acetyl]amino]acetic acid (PubChem CID 119206374) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-[ethyl-[2-(N-methyl-2-nitroanilino)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[2-(N-methyl-2-nitroanilino)acetyl]amino]acetic acid
PubChem CID119206374
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name2-[ethyl-[2-(N-methyl-2-nitroanilino)acetyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)CN(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O5/c1-3-15(9-13(18)19)12(17)8-14(2)10-6-4-5-7-11(10)16(20)21/h4-7H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyJHRGNFQHDYADIT-UHFFFAOYSA-N
XLogP0.96
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.96
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

2-(N-butan-2-yl-2-nitroanilino)acetic acid
CID 60840201
3-(N-ethyl-2-nitroanilino)propanoic acid
CID 61010889
2-(2-nitro-N-propan-2-ylanilino)acetic acid
CID 60829532
2-[[2-(2-nitrophenyl)acetyl]-propylamino]acetic acid
CID 61012209
N-[2-(ethylamino)ethyl]-2-(N-methyl-2-nitroanilino)acetamide
CID 119507028
N-(2-aminoethyl)-2-(N-methyl-2-nitroanilino)acetamide
CID 119383783
2-[(2-nitrobenzoyl)-propylamino]acetic acid
CID 61012063
N-(1-amino-2-methylpropan-2-yl)-2-(N-methyl-2-nitroanilino)acetamide
CID 119523219
2-[ethyl-[(2-methyl-3-nitrophenyl)carbamoyl]amino]acetic acid
CID 107810958
N,N-diethyl-2-[methyl(naphthalen-1-yl)amino]acetamide
CID 60570383
N-methyl-2-(N-methyl-2-nitroanilino)-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
CID 71994872
N,N-diethyl-2-[methyl-(8-nitroisoquinolin-5-yl)amino]acetamide
CID 18084821

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[2-(N-methyl-2-nitroanilino)acetyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[2-(N-methyl-2-nitroanilino)acetyl]amino]acetic acid (CID 119206374) is 2-[ethyl-[2-(N-methyl-2-nitroanilino)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[2-(N-methyl-2-nitroanilino)acetyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[2-(N-methyl-2-nitroanilino)acetyl]amino]acetic acid is CCN(CC(=O)O)C(=O)CN(C)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[ethyl-[2-(N-methyl-2-nitroanilino)acetyl]amino]acetic acid?
The InChIKey is JHRGNFQHDYADIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-3-15(9-13(18)19)12(17)8-14(2)10-6-4-5-7-11(10)16(20)21/h4-7H,3,8-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[ethyl-[2-(N-methyl-2-nitroanilino)acetyl]amino]acetic acid?
2-[ethyl-[2-(N-methyl-2-nitroanilino)acetyl]amino]acetic acid has a molecular weight of 295.30 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[2-(N-methyl-2-nitroanilino)acetyl]amino]acetic acid is sourced from PubChem (CID 119206374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).