N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[5-(4-methoxyphenyl)furan-2-yl]acetamide

C30H36BrN3O4 — CID 142747250

IUPACN-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[5-(4-methoxyphenyl)furan-2-yl]acetamide
SMILESCOc1ccc(-c2ccc(CC(=O)NC3CCN(Cc4ccc(OC5CCNCC5)c(Br)c4)CC3)o2)cc1
InChIInChI=1S/C30H36BrN3O4/c1-36-24-5-3-22(4-6-24)28-9-7-26(38-28)19-30(35)33-23-12-16-34(17-13-23)20-21-2-8-29(27(31)18-21)37-25-10-14-32-15-11-25/h2-9,18,23,25,32H,10-17,19-20H2,1H3,(H,33,35)
InChIKeyXNWSWBDBXAYCPA-UHFFFAOYSA-N
MW582.54 g/mol
LogP5.17
Rot. Bonds9

About N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[5-(4-methoxyphenyl)furan-2-yl]acetamide

N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[5-(4-methoxyphenyl)furan-2-yl]acetamide (PubChem CID 142747250) has the molecular formula C30H36BrN3O4 and a molecular weight of 582.54 g/mol. Its IUPAC name is N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[5-(4-methoxyphenyl)furan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[5-(4-methoxyphenyl)furan-2-yl]acetamide
PubChem CID142747250
Molecular FormulaC30H36BrN3O4
Molecular Weight582.54 g/mol
Exact Mass581.19
IUPAC NameN-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[5-(4-methoxyphenyl)furan-2-yl]acetamide
SMILESCOc1ccc(-c2ccc(CC(=O)NC3CCN(Cc4ccc(OC5CCNCC5)c(Br)c4)CC3)o2)cc1
InChIInChI=1S/C30H36BrN3O4/c1-36-24-5-3-22(4-6-24)28-9-7-26(38-28)19-30(35)33-23-12-16-34(17-13-23)20-21-2-8-29(27(31)18-21)37-25-10-14-32-15-11-25/h2-9,18,23,25,32H,10-17,19-20H2,1H3,(H,33,35)
InChIKeyXNWSWBDBXAYCPA-UHFFFAOYSA-N
XLogP5.17
TPSA75.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.54
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[4-(4-methoxyphenyl)-1-benzothiophen-2-yl]acetamide
CID 142727888
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[6-(3-methoxyphenyl)-1-benzothiophen-2-yl]acetamide
CID 142727836
2-(1-benzothiophen-2-yl)-N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]acetamide
CID 142727883
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-(6-cyano-1-benzothiophen-2-yl)acetamide
CID 142727824
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[6-[3-(trifluoromethyl)phenyl]-1-benzothiophen-2-yl]acetamide
CID 142727874
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-ethyl-1-benzothiophene-2-carboxamide
CID 134156326
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-cyano-4-oxochromene-2-carboxamide
CID 148526924
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 144942935
[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(4-methylsulfanylphenyl)furan-2-yl]methanone
CID 142747299
4-(2-bromo-4-methoxyphenoxy)piperidine
CID 56830635
N-(2-bromo-4-methylphenyl)-4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperazine-1-carboxamide
CID 142744619
[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3-phenylphenyl)furan-2-yl]methanone
CID 142747254

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[5-(4-methoxyphenyl)furan-2-yl]acetamide?
The IUPAC name of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[5-(4-methoxyphenyl)furan-2-yl]acetamide (CID 142747250) is N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[5-(4-methoxyphenyl)furan-2-yl]acetamide.
What is the SMILES notation for N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[5-(4-methoxyphenyl)furan-2-yl]acetamide?
The canonical SMILES for N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[5-(4-methoxyphenyl)furan-2-yl]acetamide is COc1ccc(-c2ccc(CC(=O)NC3CCN(Cc4ccc(OC5CCNCC5)c(Br)c4)CC3)o2)cc1.
What is the InChIKey of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[5-(4-methoxyphenyl)furan-2-yl]acetamide?
The InChIKey is XNWSWBDBXAYCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36BrN3O4/c1-36-24-5-3-22(4-6-24)28-9-7-26(38-28)19-30(35)33-23-12-16-34(17-13-23)20-21-2-8-29(27(31)18-21)37-25-10-14-32-15-11-25/h2-9,18,23,25,32H,10-17,19-20H2,1H3,(H,33,35).
What are the key properties of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[5-(4-methoxyphenyl)furan-2-yl]acetamide?
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[5-(4-methoxyphenyl)furan-2-yl]acetamide has a molecular weight of 582.54 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[5-(4-methoxyphenyl)furan-2-yl]acetamide is sourced from PubChem (CID 142747250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).