azepan-1-yl-[1-[(2-bromophenyl)methyl]piperidin-3-yl]methanone

C19H27BrN2O — CID 2931978

IUPACazepan-1-yl-[1-[(2-bromophenyl)methyl]piperidin-3-yl]methanone
SMILESO=C(C1CCCN(Cc2ccccc2Br)C1)N1CCCCCC1
InChIInChI=1S/C19H27BrN2O/c20-18-10-4-3-8-16(18)14-21-11-7-9-17(15-21)19(23)22-12-5-1-2-6-13-22/h3-4,8,10,17H,1-2,5-7,9,11-15H2
InChIKeyYYMVVDYXESRLFA-UHFFFAOYSA-N
MW379.34 g/mol
LogP4.06
Rot. Bonds3

About azepan-1-yl-[1-[(2-bromophenyl)methyl]piperidin-3-yl]methanone

azepan-1-yl-[1-[(2-bromophenyl)methyl]piperidin-3-yl]methanone (PubChem CID 2931978) has the molecular formula C19H27BrN2O and a molecular weight of 379.34 g/mol. Its IUPAC name is azepan-1-yl-[1-[(2-bromophenyl)methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-[(2-bromophenyl)methyl]piperidin-3-yl]methanone
PubChem CID2931978
Molecular FormulaC19H27BrN2O
Molecular Weight379.34 g/mol
Exact Mass378.13
IUPAC Nameazepan-1-yl-[1-[(2-bromophenyl)methyl]piperidin-3-yl]methanone
SMILESO=C(C1CCCN(Cc2ccccc2Br)C1)N1CCCCCC1
InChIInChI=1S/C19H27BrN2O/c20-18-10-4-3-8-16(18)14-21-11-7-9-17(15-21)19(23)22-12-5-1-2-6-13-22/h3-4,8,10,17H,1-2,5-7,9,11-15H2
InChIKeyYYMVVDYXESRLFA-UHFFFAOYSA-N
XLogP4.06
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(2-Bromo-benzyl)-piperazin-1-yl]-3-methyl-butan-1-one
CID 742528
1-[4-(4-Bromobenzyl)piperazin-1-yl]-3-methylbutan-1-one
CID 773311
1-benzyl-N,N-diethyl-3-piperidinecarboxamide
CID 2838082
(1-(2-Bromobenzyl)piperidin-3-yl)(piperidin-1-yl)methanone oxalate
CID 662077
N-benzyl-1-(4-bromobenzyl)-N-methylpiperidine-3-carboxamide
CID 16470923
1-[(3-Bromophenyl)methyl]piperidin-2-one
CID 54595177
1-(4-bromobenzyl)-N,N-diethylpiperidine-4-carboxamide
CID 654739
Azepan-1-yl-[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methanone
CID 2932344
1-benzyl-N,N-diethylpiperidine-3-carboxamide;hydrobromide
CID 45260370
2-Bromophenyl 4-methylpiperidyl ketone
CID 668766
Cambridge id 5933187
CID 773308
Cambridge id 5258541
CID 2837938

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-[(2-bromophenyl)methyl]piperidin-3-yl]methanone?
The IUPAC name of azepan-1-yl-[1-[(2-bromophenyl)methyl]piperidin-3-yl]methanone (CID 2931978) is azepan-1-yl-[1-[(2-bromophenyl)methyl]piperidin-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-[(2-bromophenyl)methyl]piperidin-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-[(2-bromophenyl)methyl]piperidin-3-yl]methanone is O=C(C1CCCN(Cc2ccccc2Br)C1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[1-[(2-bromophenyl)methyl]piperidin-3-yl]methanone?
The InChIKey is YYMVVDYXESRLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O/c20-18-10-4-3-8-16(18)14-21-11-7-9-17(15-21)19(23)22-12-5-1-2-6-13-22/h3-4,8,10,17H,1-2,5-7,9,11-15H2.
What are the key properties of azepan-1-yl-[1-[(2-bromophenyl)methyl]piperidin-3-yl]methanone?
azepan-1-yl-[1-[(2-bromophenyl)methyl]piperidin-3-yl]methanone has a molecular weight of 379.34 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-[(2-bromophenyl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 2931978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).