N-(butoxymethyl)-2-chloro-3,3-dimethyl-N-(2-methylphenyl)butanamide

C18H28ClNO2 — CID 20526820

IUPACN-(butoxymethyl)-2-chloro-3,3-dimethyl-N-(2-methylphenyl)butanamide
SMILESCCCCOCN(C(=O)C(Cl)C(C)(C)C)c1ccccc1C
InChIInChI=1S/C18H28ClNO2/c1-6-7-12-22-13-20(15-11-9-8-10-14(15)2)17(21)16(19)18(3,4)5/h8-11,16H,6-7,12-13H2,1-5H3
InChIKeyJMNHVDNYCHVOAD-UHFFFAOYSA-N
MW325.88 g/mol
LogP4.76
Rot. Bonds7

About N-(butoxymethyl)-2-chloro-3,3-dimethyl-N-(2-methylphenyl)butanamide

N-(butoxymethyl)-2-chloro-3,3-dimethyl-N-(2-methylphenyl)butanamide (PubChem CID 20526820) has the molecular formula C18H28ClNO2 and a molecular weight of 325.88 g/mol. Its IUPAC name is N-(butoxymethyl)-2-chloro-3,3-dimethyl-N-(2-methylphenyl)butanamide.

Molecular Properties

Compound NameN-(butoxymethyl)-2-chloro-3,3-dimethyl-N-(2-methylphenyl)butanamide
PubChem CID20526820
Molecular FormulaC18H28ClNO2
Molecular Weight325.88 g/mol
Exact Mass325.18
IUPAC NameN-(butoxymethyl)-2-chloro-3,3-dimethyl-N-(2-methylphenyl)butanamide
SMILESCCCCOCN(C(=O)C(Cl)C(C)(C)C)c1ccccc1C
InChIInChI=1S/C18H28ClNO2/c1-6-7-12-22-13-20(15-11-9-8-10-14(15)2)17(21)16(19)18(3,4)5/h8-11,16H,6-7,12-13H2,1-5H3
InChIKeyJMNHVDNYCHVOAD-UHFFFAOYSA-N
XLogP4.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.88
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(butoxymethyl)-2-chloro-N-(2,6-dimethylphenyl)acetamide
CID 11312129
2,2-dichloro-N-ethyl-N-(2-methylphenyl)acetamide
CID 3338024
2-chloro-2-methoxy-N-(2-methylphenyl)-N-(propan-2-yloxymethyl)acetamide
CID 70513677
N-[2-(N-dodecanoyl-2-methylanilino)ethyl]-N-(2-methylphenyl)dodecanamide
CID 4038839
N-ethyl-2,2-difluoro-N-(2-methylphenyl)acetamide
CID 103515266
N-ethyl-2-methyl-N-(2-methylphenyl)pentanamide
CID 2890658
N-(3-aminopropyl)-N-(2-methylphenyl)-2-propoxyacetamide
CID 107937233
N-(2-methylphenyl)-N-(propan-2-yloxymethyl)acetamide
CID 66617334
hexane;methyl-(2-methylphenyl)carbamic acid
CID 174980979
2-chloro-N-(1-methoxypropan-2-yl)-N-(2-methylphenyl)butanamide
CID 5463823
3-(N-ethyl-2-methylanilino)-2-methyl-3-oxopropanoic acid
CID 114896860
N,N'-diethyl-N,N'-bis(2-methylphenyl)-2-phenylpropanediamide
CID 3396233

Frequently Asked Questions

What is the IUPAC name of N-(butoxymethyl)-2-chloro-3,3-dimethyl-N-(2-methylphenyl)butanamide?
The IUPAC name of N-(butoxymethyl)-2-chloro-3,3-dimethyl-N-(2-methylphenyl)butanamide (CID 20526820) is N-(butoxymethyl)-2-chloro-3,3-dimethyl-N-(2-methylphenyl)butanamide.
What is the SMILES notation for N-(butoxymethyl)-2-chloro-3,3-dimethyl-N-(2-methylphenyl)butanamide?
The canonical SMILES for N-(butoxymethyl)-2-chloro-3,3-dimethyl-N-(2-methylphenyl)butanamide is CCCCOCN(C(=O)C(Cl)C(C)(C)C)c1ccccc1C.
What is the InChIKey of N-(butoxymethyl)-2-chloro-3,3-dimethyl-N-(2-methylphenyl)butanamide?
The InChIKey is JMNHVDNYCHVOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNO2/c1-6-7-12-22-13-20(15-11-9-8-10-14(15)2)17(21)16(19)18(3,4)5/h8-11,16H,6-7,12-13H2,1-5H3.
What are the key properties of N-(butoxymethyl)-2-chloro-3,3-dimethyl-N-(2-methylphenyl)butanamide?
N-(butoxymethyl)-2-chloro-3,3-dimethyl-N-(2-methylphenyl)butanamide has a molecular weight of 325.88 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(butoxymethyl)-2-chloro-3,3-dimethyl-N-(2-methylphenyl)butanamide is sourced from PubChem (CID 20526820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).