3-bromo-4-chloro-N-[2-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide

C24H29BrClN3O2 — CID 508865

IUPAC3-bromo-4-chloro-N-[2-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide
SMILESCCc1ccc(CN2CCC(CNC(=O)CNC(=O)c3ccc(Cl)c(Br)c3)CC2)cc1
InChIInChI=1S/C24H29BrClN3O2/c1-2-17-3-5-19(6-4-17)16-29-11-9-18(10-12-29)14-27-23(30)15-28-24(31)20-7-8-22(26)21(25)13-20/h3-8,13,18H,2,9-12,14-16H2,1H3,(H,27,30)(H,28,31)
InChIKeyNXHWAMFNEVVRQG-UHFFFAOYSA-N
MW506.87 g/mol
LogP4.42
Rot. Bonds8

About 3-bromo-4-chloro-N-[2-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide

3-bromo-4-chloro-N-[2-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide (PubChem CID 508865) has the molecular formula C24H29BrClN3O2 and a molecular weight of 506.87 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-[2-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-chloro-N-[2-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide
PubChem CID508865
Molecular FormulaC24H29BrClN3O2
Molecular Weight506.87 g/mol
Exact Mass505.11
IUPAC Name3-bromo-4-chloro-N-[2-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide
SMILESCCc1ccc(CN2CCC(CNC(=O)CNC(=O)c3ccc(Cl)c(Br)c3)CC2)cc1
InChIInChI=1S/C24H29BrClN3O2/c1-2-17-3-5-19(6-4-17)16-29-11-9-18(10-12-29)14-27-23(30)15-28-24(31)20-7-8-22(26)21(25)13-20/h3-8,13,18H,2,9-12,14-16H2,1H3,(H,27,30)(H,28,31)
InChIKeyNXHWAMFNEVVRQG-UHFFFAOYSA-N
XLogP4.42
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.87
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-[2-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide?
The IUPAC name of 3-bromo-4-chloro-N-[2-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide (CID 508865) is 3-bromo-4-chloro-N-[2-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-bromo-4-chloro-N-[2-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide?
The canonical SMILES for 3-bromo-4-chloro-N-[2-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide is CCc1ccc(CN2CCC(CNC(=O)CNC(=O)c3ccc(Cl)c(Br)c3)CC2)cc1.
What is the InChIKey of 3-bromo-4-chloro-N-[2-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide?
The InChIKey is NXHWAMFNEVVRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrClN3O2/c1-2-17-3-5-19(6-4-17)16-29-11-9-18(10-12-29)14-27-23(30)15-28-24(31)20-7-8-22(26)21(25)13-20/h3-8,13,18H,2,9-12,14-16H2,1H3,(H,27,30)(H,28,31).
What are the key properties of 3-bromo-4-chloro-N-[2-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide?
3-bromo-4-chloro-N-[2-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide has a molecular weight of 506.87 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-[2-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide is sourced from PubChem (CID 508865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).