N-[3-bromo-2-(methoxymethyl)phenyl]azepane-2-carboxamide

C15H21BrN2O2 — CID 64564041

IUPACN-[3-bromo-2-(methoxymethyl)phenyl]azepane-2-carboxamide
SMILESCOCc1c(Br)cccc1NC(=O)C1CCCCCN1
InChIInChI=1S/C15H21BrN2O2/c1-20-10-11-12(16)6-5-8-13(11)18-15(19)14-7-3-2-4-9-17-14/h5-6,8,14,17H,2-4,7,9-10H2,1H3,(H,18,19)
InChIKeyHOAOFDRDHSEUCH-UHFFFAOYSA-N
MW341.25 g/mol
LogP3.07
Rot. Bonds4

About N-[3-bromo-2-(methoxymethyl)phenyl]azepane-2-carboxamide

N-[3-bromo-2-(methoxymethyl)phenyl]azepane-2-carboxamide (PubChem CID 64564041) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is N-[3-bromo-2-(methoxymethyl)phenyl]azepane-2-carboxamide.

Molecular Properties

Compound NameN-[3-bromo-2-(methoxymethyl)phenyl]azepane-2-carboxamide
PubChem CID64564041
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC NameN-[3-bromo-2-(methoxymethyl)phenyl]azepane-2-carboxamide
SMILESCOCc1c(Br)cccc1NC(=O)C1CCCCCN1
InChIInChI=1S/C15H21BrN2O2/c1-20-10-11-12(16)6-5-8-13(11)18-15(19)14-7-3-2-4-9-17-14/h5-6,8,14,17H,2-4,7,9-10H2,1H3,(H,18,19)
InChIKeyHOAOFDRDHSEUCH-UHFFFAOYSA-N
XLogP3.07
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(methoxymethyl)phenyl]azepane-2-carboxamide
CID 64563598
N-(2-bromophenyl)piperidine-2-carboxamide
CID 18071832
N-[3-bromo-2-(methoxymethyl)phenyl]-2-methylpyrrolidine-3-carboxamide
CID 79388230
N-[3-bromo-2-(methoxymethyl)phenyl]-4-methoxypyrrolidine-2-carboxamide
CID 61214081
(2S)-N-(3-bromo-2-methylphenyl)pyrrolidine-2-carboxamide
CID 103794811
(2R)-N-[3-(methoxymethyl)phenyl]piperidine-2-carboxamide
CID 103808988
2-[2-(azepane-2-carbonylamino)phenyl]acetic acid
CID 64568355
N-(2-acetylphenyl)piperidine-2-carboxamide
CID 110462300
ethyl 2-[[(2R)-piperidine-2-carbonyl]amino]benzoate
CID 104913687
(2R)-N-(2-hydroxyphenyl)piperidine-2-carboxamide
CID 104694666
N-(2,3-dichlorophenyl)azepane-2-carboxamide
CID 64563193
N-[2-(dimethylcarbamoyl)phenyl]azepane-2-carboxamide
CID 64563985

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-2-(methoxymethyl)phenyl]azepane-2-carboxamide?
The IUPAC name of N-[3-bromo-2-(methoxymethyl)phenyl]azepane-2-carboxamide (CID 64564041) is N-[3-bromo-2-(methoxymethyl)phenyl]azepane-2-carboxamide.
What is the SMILES notation for N-[3-bromo-2-(methoxymethyl)phenyl]azepane-2-carboxamide?
The canonical SMILES for N-[3-bromo-2-(methoxymethyl)phenyl]azepane-2-carboxamide is COCc1c(Br)cccc1NC(=O)C1CCCCCN1.
What is the InChIKey of N-[3-bromo-2-(methoxymethyl)phenyl]azepane-2-carboxamide?
The InChIKey is HOAOFDRDHSEUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-20-10-11-12(16)6-5-8-13(11)18-15(19)14-7-3-2-4-9-17-14/h5-6,8,14,17H,2-4,7,9-10H2,1H3,(H,18,19).
What are the key properties of N-[3-bromo-2-(methoxymethyl)phenyl]azepane-2-carboxamide?
N-[3-bromo-2-(methoxymethyl)phenyl]azepane-2-carboxamide has a molecular weight of 341.25 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-2-(methoxymethyl)phenyl]azepane-2-carboxamide is sourced from PubChem (CID 64564041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).