N-(1-adamantylmethyl)-2-(2-chloro-4-nitrophenoxy)acetamide

C19H23ClN2O4 — CID 7509178

IUPACN-(1-adamantylmethyl)-2-(2-chloro-4-nitrophenoxy)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1Cl)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H23ClN2O4/c20-16-6-15(22(24)25)1-2-17(16)26-10-18(23)21-11-19-7-12-3-13(8-19)5-14(4-12)9-19/h1-2,6,12-14H,3-5,7-11H2,(H,21,23)
InChIKeyYKUHOHNCTKZPOJ-UHFFFAOYSA-N
MW378.86 g/mol
LogP3.96
Rot. Bonds6

About N-(1-adamantylmethyl)-2-(2-chloro-4-nitrophenoxy)acetamide

N-(1-adamantylmethyl)-2-(2-chloro-4-nitrophenoxy)acetamide (PubChem CID 7509178) has the molecular formula C19H23ClN2O4 and a molecular weight of 378.86 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-(2-chloro-4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-(2-chloro-4-nitrophenoxy)acetamide
PubChem CID7509178
Molecular FormulaC19H23ClN2O4
Molecular Weight378.86 g/mol
Exact Mass378.13
IUPAC NameN-(1-adamantylmethyl)-2-(2-chloro-4-nitrophenoxy)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1Cl)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H23ClN2O4/c20-16-6-15(22(24)25)1-2-17(16)26-10-18(23)21-11-19-7-12-3-13(8-19)5-14(4-12)9-19/h1-2,6,12-14H,3-5,7-11H2,(H,21,23)
InChIKeyYKUHOHNCTKZPOJ-UHFFFAOYSA-N
XLogP3.96
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1-adamantylmethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7813387
N-(1-adamantylmethyl)-2-(4-nitrophenoxy)acetamide
CID 7502123
2-(2-chloro-4-nitrophenoxy)-N-ethylacetamide
CID 18074297
2-(2-chloro-4-nitrophenoxy)-N-prop-2-enylacetamide
CID 3314376
2-(2-chloro-4-nitrophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 7865843
2-(2-chloro-4-nitrophenoxy)-N-cycloheptylacetamide
CID 4314611
2-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)acetamide
CID 4780067
6-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]hexanoic acid
CID 2311184
2-(2-chloro-4-nitrophenoxy)-N-hexylacetamide
CID 8587910
2-(2-chloro-4-nitrophenoxy)-N-[(1S)-1-cyclopropylethyl]acetamide
CID 8587870
1-(1-adamantylmethyl)-3-(2-chloro-5-nitrophenyl)thiourea
CID 8744342
N-(1-adamantylmethyl)-2-(4-chloro-3-methylphenoxy)acetamide
CID 7921336

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-(2-chloro-4-nitrophenoxy)acetamide?
The IUPAC name of N-(1-adamantylmethyl)-2-(2-chloro-4-nitrophenoxy)acetamide (CID 7509178) is N-(1-adamantylmethyl)-2-(2-chloro-4-nitrophenoxy)acetamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-(2-chloro-4-nitrophenoxy)acetamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-(2-chloro-4-nitrophenoxy)acetamide is O=C(COc1ccc([N+](=O)[O-])cc1Cl)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-2-(2-chloro-4-nitrophenoxy)acetamide?
The InChIKey is YKUHOHNCTKZPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O4/c20-16-6-15(22(24)25)1-2-17(16)26-10-18(23)21-11-19-7-12-3-13(8-19)5-14(4-12)9-19/h1-2,6,12-14H,3-5,7-11H2,(H,21,23).
What are the key properties of N-(1-adamantylmethyl)-2-(2-chloro-4-nitrophenoxy)acetamide?
N-(1-adamantylmethyl)-2-(2-chloro-4-nitrophenoxy)acetamide has a molecular weight of 378.86 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-(2-chloro-4-nitrophenoxy)acetamide is sourced from PubChem (CID 7509178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).