N-(2-chloro-1-phenylethyl)-4-propan-2-ylbenzamide

C18H20ClNO — CID 114300182

IUPACN-(2-chloro-1-phenylethyl)-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NC(CCl)c2ccccc2)cc1
InChIInChI=1S/C18H20ClNO/c1-13(2)14-8-10-16(11-9-14)18(21)20-17(12-19)15-6-4-3-5-7-15/h3-11,13,17H,12H2,1-2H3,(H,20,21)
InChIKeyHEMCRANVSWBWLY-UHFFFAOYSA-N
MW301.82 g/mol
LogP4.52
Rot. Bonds5

About N-(2-chloro-1-phenylethyl)-4-propan-2-ylbenzamide

N-(2-chloro-1-phenylethyl)-4-propan-2-ylbenzamide (PubChem CID 114300182) has the molecular formula C18H20ClNO and a molecular weight of 301.82 g/mol. Its IUPAC name is N-(2-chloro-1-phenylethyl)-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(2-chloro-1-phenylethyl)-4-propan-2-ylbenzamide
PubChem CID114300182
Molecular FormulaC18H20ClNO
Molecular Weight301.82 g/mol
Exact Mass301.12
IUPAC NameN-(2-chloro-1-phenylethyl)-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NC(CCl)c2ccccc2)cc1
InChIInChI=1S/C18H20ClNO/c1-13(2)14-8-10-16(11-9-14)18(21)20-17(12-19)15-6-4-3-5-7-15/h3-11,13,17H,12H2,1-2H3,(H,20,21)
InChIKeyHEMCRANVSWBWLY-UHFFFAOYSA-N
XLogP4.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(1-phenylpropyl)-4-propan-2-ylbenzamide
CID 17327920
3-chloro-N-(2-chloro-1-phenylethyl)-4-hydroxybenzamide
CID 114300062
1-N,4-N-bis(1-phenylpropyl)benzene-1,4-dicarboxamide
CID 43912072
3-bromo-N-(2-chloro-1-phenylethyl)-4-methylbenzamide
CID 114300172
4-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 1480121
N-(2-chloro-1-phenylethyl)-3,4,5-trifluorobenzamide
CID 114300143
4-amino-N-(3-methyl-1-phenylbutyl)benzamide
CID 43707132
N-(3-methyl-1-phenylbutyl)benzamide
CID 46770250
4-chloro-N-[(1R)-2-(dimethylamino)-1-phenylethyl]benzamide
CID 8936052
4-bromo-N-(2-chloro-1-phenylethyl)-3-fluorobenzamide
CID 114300186
N-(2-chloro-1-phenylethyl)-2-ethylbenzamide
CID 114300081
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-1-phenylethyl)-4-propan-2-ylbenzamide?
The IUPAC name of N-(2-chloro-1-phenylethyl)-4-propan-2-ylbenzamide (CID 114300182) is N-(2-chloro-1-phenylethyl)-4-propan-2-ylbenzamide.
What is the SMILES notation for N-(2-chloro-1-phenylethyl)-4-propan-2-ylbenzamide?
The canonical SMILES for N-(2-chloro-1-phenylethyl)-4-propan-2-ylbenzamide is CC(C)c1ccc(C(=O)NC(CCl)c2ccccc2)cc1.
What is the InChIKey of N-(2-chloro-1-phenylethyl)-4-propan-2-ylbenzamide?
The InChIKey is HEMCRANVSWBWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO/c1-13(2)14-8-10-16(11-9-14)18(21)20-17(12-19)15-6-4-3-5-7-15/h3-11,13,17H,12H2,1-2H3,(H,20,21).
What are the key properties of N-(2-chloro-1-phenylethyl)-4-propan-2-ylbenzamide?
N-(2-chloro-1-phenylethyl)-4-propan-2-ylbenzamide has a molecular weight of 301.82 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-1-phenylethyl)-4-propan-2-ylbenzamide is sourced from PubChem (CID 114300182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).