4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]-N-(3-iodophenyl)piperazine-1-carboxamide

C23H28BrIN4O2 — CID 142744653

IUPAC4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]-N-(3-iodophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1cccc(I)c1)N1CCN(Cc2ccc(OC3CCNCC3)c(Br)c2)CC1
InChIInChI=1S/C23H28BrIN4O2/c24-21-14-17(4-5-22(21)31-20-6-8-26-9-7-20)16-28-10-12-29(13-11-28)23(30)27-19-3-1-2-18(25)15-19/h1-5,14-15,20,26H,6-13,16H2,(H,27,30)
InChIKeyWHMSDZQVRHHASC-UHFFFAOYSA-N
MW599.31 g/mol
LogP4.53
Rot. Bonds5

About 4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]-N-(3-iodophenyl)piperazine-1-carboxamide

4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]-N-(3-iodophenyl)piperazine-1-carboxamide (PubChem CID 142744653) has the molecular formula C23H28BrIN4O2 and a molecular weight of 599.31 g/mol. Its IUPAC name is 4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]-N-(3-iodophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]-N-(3-iodophenyl)piperazine-1-carboxamide
PubChem CID142744653
Molecular FormulaC23H28BrIN4O2
Molecular Weight599.31 g/mol
Exact Mass598.04
IUPAC Name4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]-N-(3-iodophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1cccc(I)c1)N1CCN(Cc2ccc(OC3CCNCC3)c(Br)c2)CC1
InChIInChI=1S/C23H28BrIN4O2/c24-21-14-17(4-5-22(21)31-20-6-8-26-9-7-20)16-28-10-12-29(13-11-28)23(30)27-19-3-1-2-18(25)15-19/h1-5,14-15,20,26H,6-13,16H2,(H,27,30)
InChIKeyWHMSDZQVRHHASC-UHFFFAOYSA-N
XLogP4.53
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.31
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperazine-1-carboxamide
CID 142744624
N-(2-bromo-4-methylphenyl)-4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperazine-1-carboxamide
CID 142744619
2-(1-benzothiophen-2-yl)-N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]acetamide
CID 142727883
N-(3-cyanophenyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 113109998
4-[(4-methoxyphenyl)methyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 17184547
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide
CID 3570763
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[4-(4-methoxyphenyl)-1-benzothiophen-2-yl]acetamide
CID 142727888
1-[(3-iodophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 55151371
N-(3-cyanophenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107615
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]-2-[5-(4-methoxyphenyl)furan-2-yl]acetamide
CID 142747250
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[6-(3-methoxyphenyl)-1-benzothiophen-2-yl]acetamide
CID 142727836

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]-N-(3-iodophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]-N-(3-iodophenyl)piperazine-1-carboxamide (CID 142744653) is 4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]-N-(3-iodophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]-N-(3-iodophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]-N-(3-iodophenyl)piperazine-1-carboxamide is O=C(Nc1cccc(I)c1)N1CCN(Cc2ccc(OC3CCNCC3)c(Br)c2)CC1.
What is the InChIKey of 4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]-N-(3-iodophenyl)piperazine-1-carboxamide?
The InChIKey is WHMSDZQVRHHASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrIN4O2/c24-21-14-17(4-5-22(21)31-20-6-8-26-9-7-20)16-28-10-12-29(13-11-28)23(30)27-19-3-1-2-18(25)15-19/h1-5,14-15,20,26H,6-13,16H2,(H,27,30).
What are the key properties of 4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]-N-(3-iodophenyl)piperazine-1-carboxamide?
4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]-N-(3-iodophenyl)piperazine-1-carboxamide has a molecular weight of 599.31 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]-N-(3-iodophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 142744653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).