N-[(4-bromophenyl)methyl]-2-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-methylacetamide

C23H35BrN4O2 — CID 30960478

IUPACN-[(4-bromophenyl)methyl]-2-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-methylacetamide
SMILESC[C@H]1C[C@H](C)CN(C(=O)CN2CCN(CC(=O)N(C)Cc3ccc(Br)cc3)CC2)C1
InChIInChI=1S/C23H35BrN4O2/c1-18-12-19(2)14-28(13-18)23(30)17-27-10-8-26(9-11-27)16-22(29)25(3)15-20-4-6-21(24)7-5-20/h4-7,18-19H,8-17H2,1-3H3/t18-,19-/m0/s1
InChIKeyPUSHLRWDZPYKOG-OALUTQOASA-N
MW479.46 g/mol
LogP2.53
Rot. Bonds6

About N-[(4-bromophenyl)methyl]-2-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-methylacetamide

N-[(4-bromophenyl)methyl]-2-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-methylacetamide (PubChem CID 30960478) has the molecular formula C23H35BrN4O2 and a molecular weight of 479.46 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-2-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-2-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-methylacetamide
PubChem CID30960478
Molecular FormulaC23H35BrN4O2
Molecular Weight479.46 g/mol
Exact Mass478.19
IUPAC NameN-[(4-bromophenyl)methyl]-2-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-methylacetamide
SMILESC[C@H]1C[C@H](C)CN(C(=O)CN2CCN(CC(=O)N(C)Cc3ccc(Br)cc3)CC2)C1
InChIInChI=1S/C23H35BrN4O2/c1-18-12-19(2)14-28(13-18)23(30)17-27-10-8-26(9-11-27)16-22(29)25(3)15-20-4-6-21(24)7-5-20/h4-7,18-19H,8-17H2,1-3H3/t18-,19-/m0/s1
InChIKeyPUSHLRWDZPYKOG-OALUTQOASA-N
XLogP2.53
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromophenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82132454
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 2460592
4-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 52673339
1-(3-amino-5-methylpiperidin-1-yl)-2-(4-bromophenyl)ethanone
CID 79993868
N-benzyl-2-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30636513
N-benzyl-2-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30636504
1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone
CID 60505162
N-[(4-bromophenyl)methyl]-2-(dimethylamino)-N-methylacetamide
CID 103601047
2-[(2R)-2-(4-bromophenyl)morpholin-4-yl]-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 95679589
N-benzyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylacetamide
CID 60645191
N-[(4-bromophenyl)methyl]-N-methyl-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 9159247
1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720946

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-2-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-methylacetamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-2-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-methylacetamide (CID 30960478) is N-[(4-bromophenyl)methyl]-2-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-methylacetamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-2-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-methylacetamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-2-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-methylacetamide is C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(CC(=O)N(C)Cc3ccc(Br)cc3)CC2)C1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-2-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-methylacetamide?
The InChIKey is PUSHLRWDZPYKOG-OALUTQOASA-N. The full InChI is InChI=1S/C23H35BrN4O2/c1-18-12-19(2)14-28(13-18)23(30)17-27-10-8-26(9-11-27)16-22(29)25(3)15-20-4-6-21(24)7-5-20/h4-7,18-19H,8-17H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of N-[(4-bromophenyl)methyl]-2-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-methylacetamide?
N-[(4-bromophenyl)methyl]-2-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-methylacetamide has a molecular weight of 479.46 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-2-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-methylacetamide is sourced from PubChem (CID 30960478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).