2-[ethyl-[3-(2-methyl-4-nitroanilino)cyclobutyl]amino]acetic acid

C15H21N3O4 — CID 122062077

IUPAC2-[ethyl-[3-(2-methyl-4-nitroanilino)cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(Nc2ccc([N+](=O)[O-])cc2C)C1
InChIInChI=1S/C15H21N3O4/c1-3-17(9-15(19)20)13-7-11(8-13)16-14-5-4-12(18(21)22)6-10(14)2/h4-6,11,13,16H,3,7-9H2,1-2H3,(H,19,20)
InChIKeyQXDTXLLZXUOXCP-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.25
Rot. Bonds7

About 2-[ethyl-[3-(2-methyl-4-nitroanilino)cyclobutyl]amino]acetic acid

2-[ethyl-[3-(2-methyl-4-nitroanilino)cyclobutyl]amino]acetic acid (PubChem CID 122062077) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[ethyl-[3-(2-methyl-4-nitroanilino)cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-(2-methyl-4-nitroanilino)cyclobutyl]amino]acetic acid
PubChem CID122062077
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name2-[ethyl-[3-(2-methyl-4-nitroanilino)cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(Nc2ccc([N+](=O)[O-])cc2C)C1
InChIInChI=1S/C15H21N3O4/c1-3-17(9-15(19)20)13-7-11(8-13)16-14-5-4-12(18(21)22)6-10(14)2/h4-6,11,13,16H,3,7-9H2,1-2H3,(H,19,20)
InChIKeyQXDTXLLZXUOXCP-UHFFFAOYSA-N
XLogP2.25
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.25
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

2-[ethyl-[3-[2-(methylcarbamoyl)-4-nitroanilino]cyclobutyl]amino]acetic acid
CID 122061945
2-[cyclopropylmethyl-[3-(2-methylsulfonyl-4-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061208
N-(3,5-dimethylcyclohexyl)-2-methyl-4-nitroaniline
CID 64750773
2-[[3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid
CID 122061868
2-[ethyl-[3-[2-(4-nitrophenyl)propan-2-ylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122026291
2-[[3-(2-chloro-6-methoxycarbonyl-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid
CID 122061727
N-cyclopentyl-2-methyl-4-nitroaniline
CID 3683454
N-(4-ethylcyclohexyl)-2-methyl-4-nitroaniline
CID 43719897
2-[cyclopropylmethyl-[3-(5-methyl-2-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061552
2-[ethyl-[3-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]cyclobutyl]amino]acetic acid
CID 122062108
N-(2-ethylcyclopropyl)-2-methyl-4-nitroaniline
CID 103720942
2-[ethyl-[3-[(2-methylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073443

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-(2-methyl-4-nitroanilino)cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-(2-methyl-4-nitroanilino)cyclobutyl]amino]acetic acid (CID 122062077) is 2-[ethyl-[3-(2-methyl-4-nitroanilino)cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-(2-methyl-4-nitroanilino)cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-(2-methyl-4-nitroanilino)cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(Nc2ccc([N+](=O)[O-])cc2C)C1.
What is the InChIKey of 2-[ethyl-[3-(2-methyl-4-nitroanilino)cyclobutyl]amino]acetic acid?
The InChIKey is QXDTXLLZXUOXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-3-17(9-15(19)20)13-7-11(8-13)16-14-5-4-12(18(21)22)6-10(14)2/h4-6,11,13,16H,3,7-9H2,1-2H3,(H,19,20).
What are the key properties of 2-[ethyl-[3-(2-methyl-4-nitroanilino)cyclobutyl]amino]acetic acid?
2-[ethyl-[3-(2-methyl-4-nitroanilino)cyclobutyl]amino]acetic acid has a molecular weight of 307.35 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-(2-methyl-4-nitroanilino)cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122062077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).