N-(4-bromo-3-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide

C14H20BrN3O2 — CID 82868382

IUPACN-(4-bromo-3-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide
SMILESCOc1cc(NC(=O)CN2CCCNCC2)ccc1Br
InChIInChI=1S/C14H20BrN3O2/c1-20-13-9-11(3-4-12(13)15)17-14(19)10-18-7-2-5-16-6-8-18/h3-4,9,16H,2,5-8,10H2,1H3,(H,17,19)
InChIKeyXVANOWMRLFQGFV-UHFFFAOYSA-N
MW342.24 g/mol
LogP1.69
Rot. Bonds4

About N-(4-bromo-3-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide

N-(4-bromo-3-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide (PubChem CID 82868382) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is N-(4-bromo-3-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-bromo-3-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide
PubChem CID82868382
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC NameN-(4-bromo-3-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide
SMILESCOc1cc(NC(=O)CN2CCCNCC2)ccc1Br
InChIInChI=1S/C14H20BrN3O2/c1-20-13-9-11(3-4-12(13)15)17-14(19)10-18-7-2-5-16-6-8-18/h3-4,9,16H,2,5-8,10H2,1H3,(H,17,19)
InChIKeyXVANOWMRLFQGFV-UHFFFAOYSA-N
XLogP1.69
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetamide
CID 18070461
2-(1,4-diazepan-1-yl)-N-(6-methoxy-3-pyridinyl)acetamide
CID 62837342
4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylbenzoic acid
CID 62833287
N-(2-bromo-5-methylphenyl)-2-(1,4-diazepan-1-yl)acetamide
CID 82756955
2-(1,4-diazepan-1-yl)-N-(2-methoxy-5-methylphenyl)acetamide;hydrochloride
CID 119906331
2-(1,4-diazepan-1-yl)-N-(2,5-dimethoxyphenyl)acetamide;hydrochloride
CID 119906303
2-(1,4-diazepan-1-yl)-N-(4-iodophenyl)acetamide
CID 54773502
4-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid
CID 62838877
N-[4-(carbamoylamino)phenyl]-2-(1,4-diazepan-1-yl)acetamide
CID 62838478
N-(3,4-dimethylphenyl)-2-piperazin-1-ylacetamide;hydrochloride
CID 132965081
4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-hydroxybenzoic acid
CID 62838704
2-(1,4-diazepan-1-yl)-N-[3-(dimethylamino)-4-methylphenyl]acetamide
CID 115377407

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide?
The IUPAC name of N-(4-bromo-3-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide (CID 82868382) is N-(4-bromo-3-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide.
What is the SMILES notation for N-(4-bromo-3-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide?
The canonical SMILES for N-(4-bromo-3-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide is COc1cc(NC(=O)CN2CCCNCC2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide?
The InChIKey is XVANOWMRLFQGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-20-13-9-11(3-4-12(13)15)17-14(19)10-18-7-2-5-16-6-8-18/h3-4,9,16H,2,5-8,10H2,1H3,(H,17,19).
What are the key properties of N-(4-bromo-3-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide?
N-(4-bromo-3-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide has a molecular weight of 342.24 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide is sourced from PubChem (CID 82868382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).