N-[3-(2-bromoethoxy)propyl]-2,3-dimethoxybenzamide

C14H20BrNO4 — CID 106307155

IUPACN-[3-(2-bromoethoxy)propyl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)NCCCOCCBr)c1OC
InChIInChI=1S/C14H20BrNO4/c1-18-12-6-3-5-11(13(12)19-2)14(17)16-8-4-9-20-10-7-15/h3,5-6H,4,7-10H2,1-2H3,(H,16,17)
InChIKeySVAKMOWCMSNPLA-UHFFFAOYSA-N
MW346.22 g/mol
LogP2.24
Rot. Bonds9

About N-[3-(2-bromoethoxy)propyl]-2,3-dimethoxybenzamide

N-[3-(2-bromoethoxy)propyl]-2,3-dimethoxybenzamide (PubChem CID 106307155) has the molecular formula C14H20BrNO4 and a molecular weight of 346.22 g/mol. Its IUPAC name is N-[3-(2-bromoethoxy)propyl]-2,3-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-(2-bromoethoxy)propyl]-2,3-dimethoxybenzamide
PubChem CID106307155
Molecular FormulaC14H20BrNO4
Molecular Weight346.22 g/mol
Exact Mass345.06
IUPAC NameN-[3-(2-bromoethoxy)propyl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)NCCCOCCBr)c1OC
InChIInChI=1S/C14H20BrNO4/c1-18-12-6-3-5-11(13(12)19-2)14(17)16-8-4-9-20-10-7-15/h3,5-6H,4,7-10H2,1-2H3,(H,16,17)
InChIKeySVAKMOWCMSNPLA-UHFFFAOYSA-N
XLogP2.24
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(6-bromohexyl)-2,3-dimethoxybenzamide
CID 107847510
N-(3-iodopropyl)-2,3-dimethoxybenzamide
CID 114504514
N-(4-hydroxybutyl)-2,3-dimethoxybenzamide
CID 106843372
N-[3-(ethylamino)propyl]-2,3-dimethoxybenzamide
CID 43601624
N-[3-(2-bromoethoxy)propyl]-2-hydroxybenzamide
CID 106307317
2,3-dimethoxy-N-(3-phenylsulfanylpropyl)benzamide
CID 38568099
N-[3-(cyclopropylmethoxy)propyl]-2,3,4-trimethoxybenzamide
CID 46613320
N-[2-(2-fluorophenoxy)ethyl]-2,3-dimethoxybenzamide
CID 18170636
N-[3-(2-bromoethoxy)propyl]-2-(difluoromethoxy)benzamide
CID 106307192
N-[3-(2-bromoethoxy)propyl]-2-chloro-3-fluorobenzamide
CID 114171447
N-(4-bromobutyl)-2-methoxybenzamide
CID 106845963
N-(2,2-dimethoxyethyl)-2,3-dimethoxybenzamide
CID 55025842

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-bromoethoxy)propyl]-2,3-dimethoxybenzamide?
The IUPAC name of N-[3-(2-bromoethoxy)propyl]-2,3-dimethoxybenzamide (CID 106307155) is N-[3-(2-bromoethoxy)propyl]-2,3-dimethoxybenzamide.
What is the SMILES notation for N-[3-(2-bromoethoxy)propyl]-2,3-dimethoxybenzamide?
The canonical SMILES for N-[3-(2-bromoethoxy)propyl]-2,3-dimethoxybenzamide is COc1cccc(C(=O)NCCCOCCBr)c1OC.
What is the InChIKey of N-[3-(2-bromoethoxy)propyl]-2,3-dimethoxybenzamide?
The InChIKey is SVAKMOWCMSNPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4/c1-18-12-6-3-5-11(13(12)19-2)14(17)16-8-4-9-20-10-7-15/h3,5-6H,4,7-10H2,1-2H3,(H,16,17).
What are the key properties of N-[3-(2-bromoethoxy)propyl]-2,3-dimethoxybenzamide?
N-[3-(2-bromoethoxy)propyl]-2,3-dimethoxybenzamide has a molecular weight of 346.22 g/mol, XLogP of 2.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-bromoethoxy)propyl]-2,3-dimethoxybenzamide is sourced from PubChem (CID 106307155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).