N-(4-chloro-2-methylbutyl)-2,4,5-trimethoxybenzamide

C15H22ClNO4 — CID 114306196

IUPACN-(4-chloro-2-methylbutyl)-2,4,5-trimethoxybenzamide
SMILESCOc1cc(OC)c(C(=O)NCC(C)CCCl)cc1OC
InChIInChI=1S/C15H22ClNO4/c1-10(5-6-16)9-17-15(18)11-7-13(20-3)14(21-4)8-12(11)19-2/h7-8,10H,5-6,9H2,1-4H3,(H,17,18)
InChIKeyBMAIJUSHTZBFTD-UHFFFAOYSA-N
MW315.80 g/mol
LogP2.71
Rot. Bonds8

About N-(4-chloro-2-methylbutyl)-2,4,5-trimethoxybenzamide

N-(4-chloro-2-methylbutyl)-2,4,5-trimethoxybenzamide (PubChem CID 114306196) has the molecular formula C15H22ClNO4 and a molecular weight of 315.80 g/mol. Its IUPAC name is N-(4-chloro-2-methylbutyl)-2,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylbutyl)-2,4,5-trimethoxybenzamide
PubChem CID114306196
Molecular FormulaC15H22ClNO4
Molecular Weight315.80 g/mol
Exact Mass315.12
IUPAC NameN-(4-chloro-2-methylbutyl)-2,4,5-trimethoxybenzamide
SMILESCOc1cc(OC)c(C(=O)NCC(C)CCCl)cc1OC
InChIInChI=1S/C15H22ClNO4/c1-10(5-6-16)9-17-15(18)11-7-13(20-3)14(21-4)8-12(11)19-2/h7-8,10H,5-6,9H2,1-4H3,(H,17,18)
InChIKeyBMAIJUSHTZBFTD-UHFFFAOYSA-N
XLogP2.71
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(4-chloro-2-methylbutyl)-2-methoxybenzamide
CID 114306224
N-(4-chloro-2-methylbutyl)-2-methoxy-4-nitrobenzamide
CID 104784808
5-chloro-N-(4-hydroxy-2-methylbutyl)-2-methoxybenzamide
CID 66109284
2-chloro-N-(4-chloro-2-methylbutyl)benzamide
CID 114306157
N-(4-chloro-2-methylbutyl)-2,5-dihydroxybenzamide
CID 107725987
N-(4-chloro-2-methylbutyl)-2,5-difluorobenzamide
CID 114306301
2,4,5-trimethoxy-N-propylbenzamide
CID 32736700
2-bromo-N-(4-chloro-2-methylbutyl)benzamide
CID 114305988
N-(4-chloro-2-methylbutyl)-5-fluoro-2-hydroxybenzamide
CID 115299603
N-(4-chloro-2-methylbutyl)-3-hydroxy-2-methylbenzamide
CID 82831055
N-(2,2-dimethylpropyl)-2,4-dimethoxy-5-propan-2-ylbenzamide
CID 134212806
N-(4-chloro-2-methylbutyl)-2-(3-methoxyphenyl)acetamide
CID 113273646

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylbutyl)-2,4,5-trimethoxybenzamide?
The IUPAC name of N-(4-chloro-2-methylbutyl)-2,4,5-trimethoxybenzamide (CID 114306196) is N-(4-chloro-2-methylbutyl)-2,4,5-trimethoxybenzamide.
What is the SMILES notation for N-(4-chloro-2-methylbutyl)-2,4,5-trimethoxybenzamide?
The canonical SMILES for N-(4-chloro-2-methylbutyl)-2,4,5-trimethoxybenzamide is COc1cc(OC)c(C(=O)NCC(C)CCCl)cc1OC.
What is the InChIKey of N-(4-chloro-2-methylbutyl)-2,4,5-trimethoxybenzamide?
The InChIKey is BMAIJUSHTZBFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO4/c1-10(5-6-16)9-17-15(18)11-7-13(20-3)14(21-4)8-12(11)19-2/h7-8,10H,5-6,9H2,1-4H3,(H,17,18).
What are the key properties of N-(4-chloro-2-methylbutyl)-2,4,5-trimethoxybenzamide?
N-(4-chloro-2-methylbutyl)-2,4,5-trimethoxybenzamide has a molecular weight of 315.80 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylbutyl)-2,4,5-trimethoxybenzamide is sourced from PubChem (CID 114306196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).