2-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-5-nitrobenzamide

C18H19ClN2O5 — CID 90536446

IUPAC2-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-5-nitrobenzamide
SMILESCc1ccc(C(CNC(=O)c2cc([N+](=O)[O-])ccc2Cl)OCCO)cc1
InChIInChI=1S/C18H19ClN2O5/c1-12-2-4-13(5-3-12)17(26-9-8-22)11-20-18(23)15-10-14(21(24)25)6-7-16(15)19/h2-7,10,17,22H,8-9,11H2,1H3,(H,20,23)
InChIKeyQFJKSHKEYHIMFO-UHFFFAOYSA-N
MW378.81 g/mol
LogP3.04
Rot. Bonds8

About 2-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-5-nitrobenzamide

2-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-5-nitrobenzamide (PubChem CID 90536446) has the molecular formula C18H19ClN2O5 and a molecular weight of 378.81 g/mol. Its IUPAC name is 2-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-5-nitrobenzamide
PubChem CID90536446
Molecular FormulaC18H19ClN2O5
Molecular Weight378.81 g/mol
Exact Mass378.10
IUPAC Name2-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-5-nitrobenzamide
SMILESCc1ccc(C(CNC(=O)c2cc([N+](=O)[O-])ccc2Cl)OCCO)cc1
InChIInChI=1S/C18H19ClN2O5/c1-12-2-4-13(5-3-12)17(26-9-8-22)11-20-18(23)15-10-14(21(24)25)6-7-16(15)19/h2-7,10,17,22H,8-9,11H2,1H3,(H,20,23)
InChIKeyQFJKSHKEYHIMFO-UHFFFAOYSA-N
XLogP3.04
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 53.04
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-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 90536447
N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-2-nitrobenzamide
CID 90536393
2-chloro-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152
2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide
CID 60789022
2-chloro-N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-5-nitrobenzamide
CID 121180166
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-1-methyl-2-oxopyridine-3-carboxamide
CID 90536373
N'-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]oxamide
CID 90536659
N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide
CID 75403133
2-chloro-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-nitrobenzamide
CID 33340755
2-chloro-N-[(2R)-3-methylbutan-2-yl]-5-nitrobenzamide
CID 28826019
2-chloro-N-(3-methoxy-2-methylpropyl)-4-nitrobenzamide
CID 47080227

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-5-nitrobenzamide (CID 90536446) is 2-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-5-nitrobenzamide is Cc1ccc(C(CNC(=O)c2cc([N+](=O)[O-])ccc2Cl)OCCO)cc1.
What is the InChIKey of 2-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-5-nitrobenzamide?
The InChIKey is QFJKSHKEYHIMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5/c1-12-2-4-13(5-3-12)17(26-9-8-22)11-20-18(23)15-10-14(21(24)25)6-7-16(15)19/h2-7,10,17,22H,8-9,11H2,1H3,(H,20,23).
What are the key properties of 2-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-5-nitrobenzamide?
2-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-5-nitrobenzamide has a molecular weight of 378.81 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-5-nitrobenzamide is sourced from PubChem (CID 90536446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).