N-(3-chloro-2-methylpropyl)-2,3,4-trimethoxybenzamide

C14H20ClNO4 — CID 114302515

IUPACN-(3-chloro-2-methylpropyl)-2,3,4-trimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(C)CCl)c(OC)c1OC
InChIInChI=1S/C14H20ClNO4/c1-9(7-15)8-16-14(17)10-5-6-11(18-2)13(20-4)12(10)19-3/h5-6,9H,7-8H2,1-4H3,(H,16,17)
InChIKeyHYBWIDXVHDGNRC-UHFFFAOYSA-N
MW301.77 g/mol
LogP2.32
Rot. Bonds7

About N-(3-chloro-2-methylpropyl)-2,3,4-trimethoxybenzamide

N-(3-chloro-2-methylpropyl)-2,3,4-trimethoxybenzamide (PubChem CID 114302515) has the molecular formula C14H20ClNO4 and a molecular weight of 301.77 g/mol. Its IUPAC name is N-(3-chloro-2-methylpropyl)-2,3,4-trimethoxybenzamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylpropyl)-2,3,4-trimethoxybenzamide
PubChem CID114302515
Molecular FormulaC14H20ClNO4
Molecular Weight301.77 g/mol
Exact Mass301.11
IUPAC NameN-(3-chloro-2-methylpropyl)-2,3,4-trimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(C)CCl)c(OC)c1OC
InChIInChI=1S/C14H20ClNO4/c1-9(7-15)8-16-14(17)10-5-6-11(18-2)13(20-4)12(10)19-3/h5-6,9H,7-8H2,1-4H3,(H,16,17)
InChIKeyHYBWIDXVHDGNRC-UHFFFAOYSA-N
XLogP2.32
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 52.32
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

N-[(2S)-2-hydroxypropyl]-2,3,4-trimethoxybenzamide
CID 83030336
2,3,4-trimethoxy-N-(2-methyl-3-piperidin-1-ylpropyl)benzamide
CID 55980283
2,3,4-trimethoxy-N-[2-methoxy-2-(2-methylphenyl)ethyl]benzamide
CID 90598793
N-[(2S)-2-(1-adamantyloxy)propyl]-2,3,4-trimethoxybenzamide
CID 7322140
N-(2,2-dimethoxyethyl)-2,3-dimethoxybenzamide
CID 55025842
2,4-dimethoxy-3-methyl-N-(2-methylpropyl)benzamide
CID 110763321
N-(3-chloro-2-methylpropyl)-3-fluoro-4-methoxybenzamide
CID 114302762
2,3,4-trimethoxy-N-prop-2-enylbenzamide
CID 7971428
N-(3-amino-2-methylpropyl)-4-methoxy-2,3-dimethylbenzamide
CID 115271620
3-[(2,3,4-trimethoxybenzoyl)amino]butanoic acid
CID 43410447
2,3,4-trimethoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 9483233
N-(3-cyanopropyl)-2,3,4-trimethoxybenzamide
CID 62667011

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylpropyl)-2,3,4-trimethoxybenzamide?
The IUPAC name of N-(3-chloro-2-methylpropyl)-2,3,4-trimethoxybenzamide (CID 114302515) is N-(3-chloro-2-methylpropyl)-2,3,4-trimethoxybenzamide.
What is the SMILES notation for N-(3-chloro-2-methylpropyl)-2,3,4-trimethoxybenzamide?
The canonical SMILES for N-(3-chloro-2-methylpropyl)-2,3,4-trimethoxybenzamide is COc1ccc(C(=O)NCC(C)CCl)c(OC)c1OC.
What is the InChIKey of N-(3-chloro-2-methylpropyl)-2,3,4-trimethoxybenzamide?
The InChIKey is HYBWIDXVHDGNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4/c1-9(7-15)8-16-14(17)10-5-6-11(18-2)13(20-4)12(10)19-3/h5-6,9H,7-8H2,1-4H3,(H,16,17).
What are the key properties of N-(3-chloro-2-methylpropyl)-2,3,4-trimethoxybenzamide?
N-(3-chloro-2-methylpropyl)-2,3,4-trimethoxybenzamide has a molecular weight of 301.77 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylpropyl)-2,3,4-trimethoxybenzamide is sourced from PubChem (CID 114302515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).