N-[2-(2-bromoethoxy)ethyl]-3,4,5-trimethoxybenzamide

C14H20BrNO5 — CID 114309219

IUPACN-[2-(2-bromoethoxy)ethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCCOCCBr)cc(OC)c1OC
InChIInChI=1S/C14H20BrNO5/c1-18-11-8-10(9-12(19-2)13(11)20-3)14(17)16-5-7-21-6-4-15/h8-9H,4-7H2,1-3H3,(H,16,17)
InChIKeyKOXRJGBVPPNGQF-UHFFFAOYSA-N
MW362.22 g/mol
LogP1.85
Rot. Bonds9

About N-[2-(2-bromoethoxy)ethyl]-3,4,5-trimethoxybenzamide

N-[2-(2-bromoethoxy)ethyl]-3,4,5-trimethoxybenzamide (PubChem CID 114309219) has the molecular formula C14H20BrNO5 and a molecular weight of 362.22 g/mol. Its IUPAC name is N-[2-(2-bromoethoxy)ethyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[2-(2-bromoethoxy)ethyl]-3,4,5-trimethoxybenzamide
PubChem CID114309219
Molecular FormulaC14H20BrNO5
Molecular Weight362.22 g/mol
Exact Mass361.05
IUPAC NameN-[2-(2-bromoethoxy)ethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCCOCCBr)cc(OC)c1OC
InChIInChI=1S/C14H20BrNO5/c1-18-11-8-10(9-12(19-2)13(11)20-3)14(17)16-5-7-21-6-4-15/h8-9H,4-7H2,1-3H3,(H,16,17)
InChIKeyKOXRJGBVPPNGQF-UHFFFAOYSA-N
XLogP1.85
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]carbamate
CID 108570777
3-chloro-4,5-dimethoxy-N-[2-(2-methylprop-2-enoxy)ethyl]benzamide
CID 115699665
3,4,5-trimethoxy-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzamide
CID 113101112
N-[2-(4-chlorophenoxy)ethyl]-3,4,5-trimethoxybenzamide
CID 2295339
N-decyl-3,4,5-trimethoxybenzamide
CID 5067444
N-[2-(2-ethylbutanoylamino)ethyl]-3,4,5-trimethoxybenzamide
CID 108538157
N-(4-amino-4-oxobutyl)-3,4,5-trimethoxybenzamide
CID 5235271
N-[2-[(2,6-dimethoxybenzoyl)amino]ethyl]-3,4,5-trimethoxybenzamide
CID 108538120
N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide
CID 2315964
N-(4-bromopentyl)-3,4,5-trimethoxybenzamide
CID 106131338
3,4,5-trimethoxy-N-(2-naphthalen-1-yloxyethyl)benzamide
CID 19174588
N-[2-(2-ethylphenoxy)ethyl]-3,4,5-trimethoxybenzamide
CID 113099864

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoethoxy)ethyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[2-(2-bromoethoxy)ethyl]-3,4,5-trimethoxybenzamide (CID 114309219) is N-[2-(2-bromoethoxy)ethyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[2-(2-bromoethoxy)ethyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[2-(2-bromoethoxy)ethyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCCOCCBr)cc(OC)c1OC.
What is the InChIKey of N-[2-(2-bromoethoxy)ethyl]-3,4,5-trimethoxybenzamide?
The InChIKey is KOXRJGBVPPNGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO5/c1-18-11-8-10(9-12(19-2)13(11)20-3)14(17)16-5-7-21-6-4-15/h8-9H,4-7H2,1-3H3,(H,16,17).
What are the key properties of N-[2-(2-bromoethoxy)ethyl]-3,4,5-trimethoxybenzamide?
N-[2-(2-bromoethoxy)ethyl]-3,4,5-trimethoxybenzamide has a molecular weight of 362.22 g/mol, XLogP of 1.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoethoxy)ethyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 114309219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).