N-(1-chloro-4,4-dimethylpentan-3-yl)-4-ethoxybenzamide

C16H24ClNO2 — CID 106355606

IUPACN-(1-chloro-4,4-dimethylpentan-3-yl)-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(CCCl)C(C)(C)C)cc1
InChIInChI=1S/C16H24ClNO2/c1-5-20-13-8-6-12(7-9-13)15(19)18-14(10-11-17)16(2,3)4/h6-9,14H,5,10-11H2,1-4H3,(H,18,19)
InChIKeyUCQLLIQLEDBJCT-UHFFFAOYSA-N
MW297.83 g/mol
LogP3.86
Rot. Bonds6

About N-(1-chloro-4,4-dimethylpentan-3-yl)-4-ethoxybenzamide

N-(1-chloro-4,4-dimethylpentan-3-yl)-4-ethoxybenzamide (PubChem CID 106355606) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is N-(1-chloro-4,4-dimethylpentan-3-yl)-4-ethoxybenzamide.

Molecular Properties

Compound NameN-(1-chloro-4,4-dimethylpentan-3-yl)-4-ethoxybenzamide
PubChem CID106355606
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC NameN-(1-chloro-4,4-dimethylpentan-3-yl)-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(CCCl)C(C)(C)C)cc1
InChIInChI=1S/C16H24ClNO2/c1-5-20-13-8-6-12(7-9-13)15(19)18-14(10-11-17)16(2,3)4/h6-9,14H,5,10-11H2,1-4H3,(H,18,19)
InChIKeyUCQLLIQLEDBJCT-UHFFFAOYSA-N
XLogP3.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-chloro-4,4-dimethylpentan-3-yl)-4-ethylbenzamide
CID 106355559
4-ethoxy-N-(4-hydroxybutan-2-yl)benzamide
CID 81042787
N-[(2R)-butan-2-yl]-4-ethoxybenzamide
CID 721844
4-ethoxy-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 89072027
4-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzamide
CID 103941003
5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)pyridine-3-carboxamide
CID 106355742
N-(1-bromobutan-2-yl)-4-ethoxybenzamide
CID 114307651
N-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethoxybenzamide
CID 107867677
(2S)-2-[(4-ethoxybenzoyl)amino]hexanoic acid
CID 107144444
N-(1-chloro-4,4-dimethylpentan-3-yl)-3-(dimethylamino)benzamide
CID 106355828
ethyl 2-[(4-ethoxybenzoyl)amino]-3-oxobutanoate
CID 155594219
4-ethoxy-N-[1-(4-methoxyphenyl)-2-methylpropyl]benzamide
CID 74613821

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4,4-dimethylpentan-3-yl)-4-ethoxybenzamide?
The IUPAC name of N-(1-chloro-4,4-dimethylpentan-3-yl)-4-ethoxybenzamide (CID 106355606) is N-(1-chloro-4,4-dimethylpentan-3-yl)-4-ethoxybenzamide.
What is the SMILES notation for N-(1-chloro-4,4-dimethylpentan-3-yl)-4-ethoxybenzamide?
The canonical SMILES for N-(1-chloro-4,4-dimethylpentan-3-yl)-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(CCCl)C(C)(C)C)cc1.
What is the InChIKey of N-(1-chloro-4,4-dimethylpentan-3-yl)-4-ethoxybenzamide?
The InChIKey is UCQLLIQLEDBJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2/c1-5-20-13-8-6-12(7-9-13)15(19)18-14(10-11-17)16(2,3)4/h6-9,14H,5,10-11H2,1-4H3,(H,18,19).
What are the key properties of N-(1-chloro-4,4-dimethylpentan-3-yl)-4-ethoxybenzamide?
N-(1-chloro-4,4-dimethylpentan-3-yl)-4-ethoxybenzamide has a molecular weight of 297.83 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4,4-dimethylpentan-3-yl)-4-ethoxybenzamide is sourced from PubChem (CID 106355606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).