methyl 2-[1-(4-bromophenyl)-1,4-diazepan-2-yl]acetate

C14H19BrN2O2 — CID 84608020

IUPACmethyl 2-[1-(4-bromophenyl)-1,4-diazepan-2-yl]acetate
SMILESCOC(=O)CC1CNCCCN1c1ccc(Br)cc1
InChIInChI=1S/C14H19BrN2O2/c1-19-14(18)9-13-10-16-7-2-8-17(13)12-5-3-11(15)4-6-12/h3-6,13,16H,2,7-10H2,1H3
InChIKeyPOERCOSIIPXOAF-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.18
Rot. Bonds3

About methyl 2-[1-(4-bromophenyl)-1,4-diazepan-2-yl]acetate

methyl 2-[1-(4-bromophenyl)-1,4-diazepan-2-yl]acetate (PubChem CID 84608020) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is methyl 2-[1-(4-bromophenyl)-1,4-diazepan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-bromophenyl)-1,4-diazepan-2-yl]acetate
PubChem CID84608020
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Namemethyl 2-[1-(4-bromophenyl)-1,4-diazepan-2-yl]acetate
SMILESCOC(=O)CC1CNCCCN1c1ccc(Br)cc1
InChIInChI=1S/C14H19BrN2O2/c1-19-14(18)9-13-10-16-7-2-8-17(13)12-5-3-11(15)4-6-12/h3-6,13,16H,2,7-10H2,1H3
InChIKeyPOERCOSIIPXOAF-UHFFFAOYSA-N
XLogP2.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-(4-chlorophenyl)piperazin-2-yl]acetate
CID 23137063
methyl 2-[1-(4-bromo-3-methylphenyl)piperazin-2-yl]acetate
CID 84607907
2-[1-(4-bromo-3-methylphenyl)-1,4-diazepan-2-yl]acetic acid
CID 84608016
methyl 2-[1-(3-bromo-4-cyanophenyl)piperidin-2-yl]acetate
CID 107281357
2-[1-(4-aminophenyl)piperazin-2-yl]acetamide
CID 161149174
methyl 4-[(2R)-2-butylpiperazin-1-yl]benzoate
CID 45072946
methyl 2-[1-[2-(4-bromophenoxy)ethyl]piperidin-2-yl]acetate
CID 61360606
methyl 2-[1-(6-acetyl-3-pyridinyl)piperidin-2-yl]acetate
CID 83126327
methyl 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate
CID 166035589
methyl 3-[2-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propanoate
CID 67626362
methyl 2-piperidin-3-ylacetate;dihydrochloride
CID 141033576
deuteriomethyl 2-[1-(3,5-dimethoxyphenyl)pyrrolidin-2-yl]acetate
CID 22827886

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-bromophenyl)-1,4-diazepan-2-yl]acetate?
The IUPAC name of methyl 2-[1-(4-bromophenyl)-1,4-diazepan-2-yl]acetate (CID 84608020) is methyl 2-[1-(4-bromophenyl)-1,4-diazepan-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-(4-bromophenyl)-1,4-diazepan-2-yl]acetate?
The canonical SMILES for methyl 2-[1-(4-bromophenyl)-1,4-diazepan-2-yl]acetate is COC(=O)CC1CNCCCN1c1ccc(Br)cc1.
What is the InChIKey of methyl 2-[1-(4-bromophenyl)-1,4-diazepan-2-yl]acetate?
The InChIKey is POERCOSIIPXOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-19-14(18)9-13-10-16-7-2-8-17(13)12-5-3-11(15)4-6-12/h3-6,13,16H,2,7-10H2,1H3.
What are the key properties of methyl 2-[1-(4-bromophenyl)-1,4-diazepan-2-yl]acetate?
methyl 2-[1-(4-bromophenyl)-1,4-diazepan-2-yl]acetate has a molecular weight of 327.22 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-bromophenyl)-1,4-diazepan-2-yl]acetate is sourced from PubChem (CID 84608020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).