4-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-3-nitrobenzamide

C18H19ClN2O5 — CID 90536447

IUPAC4-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-3-nitrobenzamide
SMILESCc1ccc(C(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)OCCO)cc1
InChIInChI=1S/C18H19ClN2O5/c1-12-2-4-13(5-3-12)17(26-9-8-22)11-20-18(23)14-6-7-15(19)16(10-14)21(24)25/h2-7,10,17,22H,8-9,11H2,1H3,(H,20,23)
InChIKeyXKVNOQACMJKOAM-UHFFFAOYSA-N
MW378.81 g/mol
LogP3.04
Rot. Bonds8

About 4-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-3-nitrobenzamide

4-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-3-nitrobenzamide (PubChem CID 90536447) has the molecular formula C18H19ClN2O5 and a molecular weight of 378.81 g/mol. Its IUPAC name is 4-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-3-nitrobenzamide
PubChem CID90536447
Molecular FormulaC18H19ClN2O5
Molecular Weight378.81 g/mol
Exact Mass378.10
IUPAC Name4-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-3-nitrobenzamide
SMILESCc1ccc(C(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)OCCO)cc1
InChIInChI=1S/C18H19ClN2O5/c1-12-2-4-13(5-3-12)17(26-9-8-22)11-20-18(23)14-6-7-15(19)16(10-14)21(24)25/h2-7,10,17,22H,8-9,11H2,1H3,(H,20,23)
InChIKeyXKVNOQACMJKOAM-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

2-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-5-nitrobenzamide
CID 90536446
N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-2-nitrobenzamide
CID 90536393
4-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397300
4-chloro-N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzamide
CID 43956043
4-chloro-N-(5-hydroxypentyl)-3-nitrobenzamide
CID 107317151
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
[(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-phenylethyl]-diethylazanium
CID 8798525
4-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
CID 60668587
N-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-methoxy-3-nitrobenzamide
CID 71942061
[(1R)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-ethylphenyl)ethyl]-dimethylazanium
CID 8796362
(4-chloro-3-nitrophenyl)-(4-methylphenyl)methanone
CID 838862
4-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-nitrobenzamide
CID 7930123

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-3-nitrobenzamide (CID 90536447) is 4-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-3-nitrobenzamide is Cc1ccc(C(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)OCCO)cc1.
What is the InChIKey of 4-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-3-nitrobenzamide?
The InChIKey is XKVNOQACMJKOAM-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)14-6-7-15(19)16(10-14)21(24)25/h2-7,10,17,22H,8-9,11H2,1H3,(H,20,23).
What are the key properties of 4-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-3-nitrobenzamide?
4-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-3-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 4-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 90536447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).