2-(3-bromophenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide

C22H27BrN2O — CID 125058838

IUPAC2-(3-bromophenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
SMILESC[C@H]1CCCN(c2ccc([C@H](C)NC(=O)Cc3cccc(Br)c3)cc2)C1
InChIInChI=1S/C22H27BrN2O/c1-16-5-4-12-25(15-16)21-10-8-19(9-11-21)17(2)24-22(26)14-18-6-3-7-20(23)13-18/h3,6-11,13,16-17H,4-5,12,14-15H2,1-2H3,(H,24,26)/t16-,17-/m0/s1
InChIKeyJIVLOFGRMLRNIV-IRXDYDNUSA-N
MW415.38 g/mol
LogP5.11
Rot. Bonds5

About 2-(3-bromophenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide

2-(3-bromophenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide (PubChem CID 125058838) has the molecular formula C22H27BrN2O and a molecular weight of 415.38 g/mol. Its IUPAC name is 2-(3-bromophenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(3-bromophenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
PubChem CID125058838
Molecular FormulaC22H27BrN2O
Molecular Weight415.38 g/mol
Exact Mass414.13
IUPAC Name2-(3-bromophenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
SMILESC[C@H]1CCCN(c2ccc([C@H](C)NC(=O)Cc3cccc(Br)c3)cc2)C1
InChIInChI=1S/C22H27BrN2O/c1-16-5-4-12-25(15-16)21-10-8-19(9-11-21)17(2)24-22(26)14-18-6-3-7-20(23)13-18/h3,6-11,13,16-17H,4-5,12,14-15H2,1-2H3,(H,24,26)/t16-,17-/m0/s1
InChIKeyJIVLOFGRMLRNIV-IRXDYDNUSA-N
XLogP5.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.38
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethylphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 125054369
2-(4-methylphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 125044027
2-methyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 98771920
1-(3-bromophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125047887
2-(3-methylphenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 125042786
3-(4-methylphenyl)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]propanamide
CID 132654688
3-(2-fluorophenyl)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 100513980
2-(4-ethylphenoxy)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 132657062
2-(1-methylpiperidin-4-yl)-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 99970017
3-(3,4-dichlorophenyl)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]propanamide
CID 133220736
2-(3-bromophenyl)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 133189879
2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 125064134

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide?
The IUPAC name of 2-(3-bromophenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide (CID 125058838) is 2-(3-bromophenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide.
What is the SMILES notation for 2-(3-bromophenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide?
The canonical SMILES for 2-(3-bromophenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide is C[C@H]1CCCN(c2ccc([C@H](C)NC(=O)Cc3cccc(Br)c3)cc2)C1.
What is the InChIKey of 2-(3-bromophenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide?
The InChIKey is JIVLOFGRMLRNIV-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H27BrN2O/c1-16-5-4-12-25(15-16)21-10-8-19(9-11-21)17(2)24-22(26)14-18-6-3-7-20(23)13-18/h3,6-11,13,16-17H,4-5,12,14-15H2,1-2H3,(H,24,26)/t16-,17-/m0/s1.
What are the key properties of 2-(3-bromophenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide?
2-(3-bromophenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide has a molecular weight of 415.38 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide is sourced from PubChem (CID 125058838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).