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

C16H22N4O5 — CID 122061945

IUPAC2-[ethyl-[3-[2-(methylcarbamoyl)-4-nitroanilino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(Nc2ccc([N+](=O)[O-])cc2C(=O)NC)C1
InChIInChI=1S/C16H22N4O5/c1-3-19(9-15(21)22)12-6-10(7-12)18-14-5-4-11(20(24)25)8-13(14)16(23)17-2/h4-5,8,10,12,18H,3,6-7,9H2,1-2H3,(H,17,23)(H,21,22)
InChIKeyMTULRGXLIDIGCF-UHFFFAOYSA-N
MW350.38 g/mol
LogP1.30
Rot. Bonds8

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

2-[ethyl-[3-[2-(methylcarbamoyl)-4-nitroanilino]cyclobutyl]amino]acetic acid (PubChem CID 122061945) has the molecular formula C16H22N4O5 and a molecular weight of 350.38 g/mol. Its IUPAC name is 2-[ethyl-[3-[2-(methylcarbamoyl)-4-nitroanilino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[2-(methylcarbamoyl)-4-nitroanilino]cyclobutyl]amino]acetic acid
PubChem CID122061945
Molecular FormulaC16H22N4O5
Molecular Weight350.38 g/mol
Exact Mass350.16
IUPAC Name2-[ethyl-[3-[2-(methylcarbamoyl)-4-nitroanilino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(Nc2ccc([N+](=O)[O-])cc2C(=O)NC)C1
InChIInChI=1S/C16H22N4O5/c1-3-19(9-15(21)22)12-6-10(7-12)18-14-5-4-11(20(24)25)8-13(14)16(23)17-2/h4-5,8,10,12,18H,3,6-7,9H2,1-2H3,(H,17,23)(H,21,22)
InChIKeyMTULRGXLIDIGCF-UHFFFAOYSA-N
XLogP1.30
TPSA124.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.30
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-[ethyl-[3-(2-methyl-4-nitroanilino)cyclobutyl]amino]acetic acid
CID 122062077
2-[[3-(2-chloro-6-methoxycarbonyl-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid
CID 122061727
2-[cyclopropylmethyl-[3-(2-methylsulfonyl-4-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061208
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-[ethyl-[3-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]cyclobutyl]amino]acetic acid
CID 122062108
4-[2-(methylcarbamoyl)-4-nitroanilino]butanoic acid
CID 122058634
2-[cyclopropylmethyl-[3-[(5-nitro-2-pyridinyl)amino]cyclobutyl]amino]acetic acid
CID 122061569
2-[(1-cyclohexylpiperidin-3-yl)amino]-N-methyl-5-nitrobenzamide
CID 86904420
2-[[3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122062067
2-[cyclopropylmethyl-[3-(5-methyl-2-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061552
2-(cycloheptylamino)-N-hexyl-5-nitrobenzamide
CID 22467514

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[2-(methylcarbamoyl)-4-nitroanilino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[2-(methylcarbamoyl)-4-nitroanilino]cyclobutyl]amino]acetic acid (CID 122061945) is 2-[ethyl-[3-[2-(methylcarbamoyl)-4-nitroanilino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[2-(methylcarbamoyl)-4-nitroanilino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[2-(methylcarbamoyl)-4-nitroanilino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(Nc2ccc([N+](=O)[O-])cc2C(=O)NC)C1.
What is the InChIKey of 2-[ethyl-[3-[2-(methylcarbamoyl)-4-nitroanilino]cyclobutyl]amino]acetic acid?
The InChIKey is MTULRGXLIDIGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O5/c1-3-19(9-15(21)22)12-6-10(7-12)18-14-5-4-11(20(24)25)8-13(14)16(23)17-2/h4-5,8,10,12,18H,3,6-7,9H2,1-2H3,(H,17,23)(H,21,22).
What are the key properties of 2-[ethyl-[3-[2-(methylcarbamoyl)-4-nitroanilino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[2-(methylcarbamoyl)-4-nitroanilino]cyclobutyl]amino]acetic acid has a molecular weight of 350.38 g/mol, XLogP of 1.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[2-(methylcarbamoyl)-4-nitroanilino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122061945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).