4-chloro-N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-nitrobenzamide

C18H17ClN2O4 — CID 90535442

IUPAC4-chloro-N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-nitrobenzamide
SMILESO=C(NCC(O)(c1ccccc1)C1CC1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17ClN2O4/c19-15-9-6-12(10-16(15)21(24)25)17(22)20-11-18(23,14-7-8-14)13-4-2-1-3-5-13/h1-6,9-10,14,23H,7-8,11H2,(H,20,22)
InChIKeyMXFDAXSAIKLZOW-UHFFFAOYSA-N
MW360.80 g/mol
LogP3.28
Rot. Bonds6

About 4-chloro-N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-nitrobenzamide

4-chloro-N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-nitrobenzamide (PubChem CID 90535442) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is 4-chloro-N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-nitrobenzamide
PubChem CID90535442
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Name4-chloro-N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-nitrobenzamide
SMILESO=C(NCC(O)(c1ccccc1)C1CC1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17ClN2O4/c19-15-9-6-12(10-16(15)21(24)25)17(22)20-11-18(23,14-7-8-14)13-4-2-1-3-5-13/h1-6,9-10,14,23H,7-8,11H2,(H,20,22)
InChIKeyMXFDAXSAIKLZOW-UHFFFAOYSA-N
XLogP3.28
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 53.28
H-Bond Donors ≤ 52
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

N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-methyl-4-nitrobenzamide
CID 90535412
N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-4-(dimethylamino)benzamide
CID 90535391
N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-(dimethylamino)benzamide
CID 71788754
4-chloro-N-(1-methylcyclopropyl)-3-nitrobenzamide
CID 18712030
4-chloro-3-nitro-N-(2,2,3,3-tetrafluoropropyl)benzamide
CID 103577982
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 90535472
3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid
CID 60657227
N-[(2R)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-4-(dimethylsulfamoyl)benzamide
CID 95379451
3-[[(4-chloro-3-nitrobenzoyl)amino]methyl]benzoic acid
CID 108745366
4-chloro-N-[(4-methylcyclohexyl)methyl]-3-nitrobenzamide
CID 61409750
4-chloro-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide
CID 106120935

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-nitrobenzamide (CID 90535442) is 4-chloro-N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-nitrobenzamide is O=C(NCC(O)(c1ccccc1)C1CC1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-nitrobenzamide?
The InChIKey is MXFDAXSAIKLZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c19-15-9-6-12(10-16(15)21(24)25)17(22)20-11-18(23,14-7-8-14)13-4-2-1-3-5-13/h1-6,9-10,14,23H,7-8,11H2,(H,20,22).
What are the key properties of 4-chloro-N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-nitrobenzamide?
4-chloro-N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-nitrobenzamide has a molecular weight of 360.80 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-nitrobenzamide is sourced from PubChem (CID 90535442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).