N-(2-chloro-4,4-dimethylpentyl)-3,5-dimethoxybenzamide

C16H24ClNO3 — CID 107156830

IUPACN-(2-chloro-4,4-dimethylpentyl)-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCC(Cl)CC(C)(C)C)c1
InChIInChI=1S/C16H24ClNO3/c1-16(2,3)9-12(17)10-18-15(19)11-6-13(20-4)8-14(7-11)21-5/h6-8,12H,9-10H2,1-5H3,(H,18,19)
InChIKeyNZRDJZSQHUGTKQ-UHFFFAOYSA-N
MW313.83 g/mol
LogP3.48
Rot. Bonds6

About N-(2-chloro-4,4-dimethylpentyl)-3,5-dimethoxybenzamide

N-(2-chloro-4,4-dimethylpentyl)-3,5-dimethoxybenzamide (PubChem CID 107156830) has the molecular formula C16H24ClNO3 and a molecular weight of 313.83 g/mol. Its IUPAC name is N-(2-chloro-4,4-dimethylpentyl)-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-(2-chloro-4,4-dimethylpentyl)-3,5-dimethoxybenzamide
PubChem CID107156830
Molecular FormulaC16H24ClNO3
Molecular Weight313.83 g/mol
Exact Mass313.14
IUPAC NameN-(2-chloro-4,4-dimethylpentyl)-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCC(Cl)CC(C)(C)C)c1
InChIInChI=1S/C16H24ClNO3/c1-16(2,3)9-12(17)10-18-15(19)11-6-13(20-4)8-14(7-11)21-5/h6-8,12H,9-10H2,1-5H3,(H,18,19)
InChIKeyNZRDJZSQHUGTKQ-UHFFFAOYSA-N
XLogP3.48
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(2-chloro-4,4-dimethylpentyl)-5-methoxybenzamide
CID 107157131
N-(2-chloro-4,4-dimethylpentyl)-3-fluorobenzamide
CID 107156883
3-[(3,5-dimethoxybenzoyl)amino]-2-hydroxypropanoic acid
CID 66167276
3-chloro-N-(2-chloro-4,4-dimethylpentyl)-4-fluorobenzamide
CID 107156981
N-ethyl-3,5-dimethoxybenzamide
CID 4286127
N-(3-amino-2-methylpropyl)-3,5-dimethoxybenzamide;hydrochloride
CID 119996429
N-[4-[(3,5-dimethoxybenzoyl)amino]butyl]-3,5-dimethoxybenzamide
CID 2933573
N-(3-hydroxy-4,4-dimethylpentyl)-3,5-dimethoxybenzamide
CID 90523388
N-(4-bromo-2-methylbutyl)-3,5-dimethoxybenzamide
CID 114316944
N-(4-chloropentyl)-3,5-dimethoxybenzamide
CID 106130065
N-(2-aminopentyl)-3,5-dimethoxybenzamide
CID 115737673
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-3,5-dimethoxybenzamide
CID 47022575

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,4-dimethylpentyl)-3,5-dimethoxybenzamide?
The IUPAC name of N-(2-chloro-4,4-dimethylpentyl)-3,5-dimethoxybenzamide (CID 107156830) is N-(2-chloro-4,4-dimethylpentyl)-3,5-dimethoxybenzamide.
What is the SMILES notation for N-(2-chloro-4,4-dimethylpentyl)-3,5-dimethoxybenzamide?
The canonical SMILES for N-(2-chloro-4,4-dimethylpentyl)-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NCC(Cl)CC(C)(C)C)c1.
What is the InChIKey of N-(2-chloro-4,4-dimethylpentyl)-3,5-dimethoxybenzamide?
The InChIKey is NZRDJZSQHUGTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO3/c1-16(2,3)9-12(17)10-18-15(19)11-6-13(20-4)8-14(7-11)21-5/h6-8,12H,9-10H2,1-5H3,(H,18,19).
What are the key properties of N-(2-chloro-4,4-dimethylpentyl)-3,5-dimethoxybenzamide?
N-(2-chloro-4,4-dimethylpentyl)-3,5-dimethoxybenzamide has a molecular weight of 313.83 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,4-dimethylpentyl)-3,5-dimethoxybenzamide is sourced from PubChem (CID 107156830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).