N-(2-cyclopentyl-2-hydroxyethyl)-2-(N-methyl-2-nitroanilino)acetamide

C16H23N3O4 — CID 111477726

IUPACN-(2-cyclopentyl-2-hydroxyethyl)-2-(N-methyl-2-nitroanilino)acetamide
SMILESCN(CC(=O)NCC(O)C1CCCC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O4/c1-18(13-8-4-5-9-14(13)19(22)23)11-16(21)17-10-15(20)12-6-2-3-7-12/h4-5,8-9,12,15,20H,2-3,6-7,10-11H2,1H3,(H,17,21)
InChIKeyILJGMUXSLVUOCL-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.70
Rot. Bonds7

About N-(2-cyclopentyl-2-hydroxyethyl)-2-(N-methyl-2-nitroanilino)acetamide

N-(2-cyclopentyl-2-hydroxyethyl)-2-(N-methyl-2-nitroanilino)acetamide (PubChem CID 111477726) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is N-(2-cyclopentyl-2-hydroxyethyl)-2-(N-methyl-2-nitroanilino)acetamide.

Molecular Properties

Compound NameN-(2-cyclopentyl-2-hydroxyethyl)-2-(N-methyl-2-nitroanilino)acetamide
PubChem CID111477726
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC NameN-(2-cyclopentyl-2-hydroxyethyl)-2-(N-methyl-2-nitroanilino)acetamide
SMILESCN(CC(=O)NCC(O)C1CCCC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O4/c1-18(13-8-4-5-9-14(13)19(22)23)11-16(21)17-10-15(20)12-6-2-3-7-12/h4-5,8-9,12,15,20H,2-3,6-7,10-11H2,1H3,(H,17,21)
InChIKeyILJGMUXSLVUOCL-UHFFFAOYSA-N
XLogP1.70
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.70
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

4-methyl-2-[[[2-(N-methyl-2-nitroanilino)acetyl]amino]methyl]pentanoic acid
CID 119253503
N-(2-aminoethyl)-2-(N-methyl-2-nitroanilino)acetamide
CID 119383783
N-(2-amino-1-cyclopropylethyl)-2-(N-methyl-2-nitroanilino)acetamide;hydrochloride
CID 119615260
N-[2-(ethylamino)ethyl]-2-(N-methyl-2-nitroanilino)acetamide
CID 119507028
N-(1-amino-2-methylpropan-2-yl)-2-(N-methyl-2-nitroanilino)acetamide
CID 119523219
N-(2-cyclopentyl-2-hydroxyethyl)-2-(2-hydroxyphenyl)acetamide
CID 111425991
N-[1-(aminomethyl)cyclopentyl]-2-(N-methyl-2-nitroanilino)acetamide;hydrochloride
CID 119566647
N-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-3-nitrobenzamide
CID 90498788
1-[2-(aminomethyl)piperidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride
CID 119467944
N-(2-cyclopentyl-2-hydroxyethyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 111425705
(R)-cyclopentyl-(2-nitrophenyl)methanol
CID 125472167
N-[4-[(2-cyclopentyl-2-hydroxyethyl)amino]-4-oxobutan-2-yl]benzamide
CID 111425941

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopentyl-2-hydroxyethyl)-2-(N-methyl-2-nitroanilino)acetamide?
The IUPAC name of N-(2-cyclopentyl-2-hydroxyethyl)-2-(N-methyl-2-nitroanilino)acetamide (CID 111477726) is N-(2-cyclopentyl-2-hydroxyethyl)-2-(N-methyl-2-nitroanilino)acetamide.
What is the SMILES notation for N-(2-cyclopentyl-2-hydroxyethyl)-2-(N-methyl-2-nitroanilino)acetamide?
The canonical SMILES for N-(2-cyclopentyl-2-hydroxyethyl)-2-(N-methyl-2-nitroanilino)acetamide is CN(CC(=O)NCC(O)C1CCCC1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-cyclopentyl-2-hydroxyethyl)-2-(N-methyl-2-nitroanilino)acetamide?
The InChIKey is ILJGMUXSLVUOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-18(13-8-4-5-9-14(13)19(22)23)11-16(21)17-10-15(20)12-6-2-3-7-12/h4-5,8-9,12,15,20H,2-3,6-7,10-11H2,1H3,(H,17,21).
What are the key properties of N-(2-cyclopentyl-2-hydroxyethyl)-2-(N-methyl-2-nitroanilino)acetamide?
N-(2-cyclopentyl-2-hydroxyethyl)-2-(N-methyl-2-nitroanilino)acetamide has a molecular weight of 321.38 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopentyl-2-hydroxyethyl)-2-(N-methyl-2-nitroanilino)acetamide is sourced from PubChem (CID 111477726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).