N-[2-amino-4-methyl-5-[(2S)-2-methylpiperidin-1-yl]phenyl]-3-bromobenzamide

C20H24BrN3O — CID 100805457

IUPACN-[2-amino-4-methyl-5-[(2S)-2-methylpiperidin-1-yl]phenyl]-3-bromobenzamide
SMILESCc1cc(N)c(NC(=O)c2cccc(Br)c2)cc1N1CCCC[C@@H]1C
InChIInChI=1S/C20H24BrN3O/c1-13-10-17(22)18(12-19(13)24-9-4-3-6-14(24)2)23-20(25)15-7-5-8-16(21)11-15/h5,7-8,10-12,14H,3-4,6,9,22H2,1-2H3,(H,23,25)/t14-/m0/s1
InChIKeyRHFXOHCDWWUUMN-AWEZNQCLSA-N
MW402.34 g/mol
LogP4.97
Rot. Bonds3

About N-[2-amino-4-methyl-5-[(2S)-2-methylpiperidin-1-yl]phenyl]-3-bromobenzamide

N-[2-amino-4-methyl-5-[(2S)-2-methylpiperidin-1-yl]phenyl]-3-bromobenzamide (PubChem CID 100805457) has the molecular formula C20H24BrN3O and a molecular weight of 402.34 g/mol. Its IUPAC name is N-[2-amino-4-methyl-5-[(2S)-2-methylpiperidin-1-yl]phenyl]-3-bromobenzamide.

Molecular Properties

Compound NameN-[2-amino-4-methyl-5-[(2S)-2-methylpiperidin-1-yl]phenyl]-3-bromobenzamide
PubChem CID100805457
Molecular FormulaC20H24BrN3O
Molecular Weight402.34 g/mol
Exact Mass401.11
IUPAC NameN-[2-amino-4-methyl-5-[(2S)-2-methylpiperidin-1-yl]phenyl]-3-bromobenzamide
SMILESCc1cc(N)c(NC(=O)c2cccc(Br)c2)cc1N1CCCC[C@@H]1C
InChIInChI=1S/C20H24BrN3O/c1-13-10-17(22)18(12-19(13)24-9-4-3-6-14(24)2)23-20(25)15-7-5-8-16(21)11-15/h5,7-8,10-12,14H,3-4,6,9,22H2,1-2H3,(H,23,25)/t14-/m0/s1
InChIKeyRHFXOHCDWWUUMN-AWEZNQCLSA-N
XLogP4.97
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-amino-4-methyl-5-[(2S)-2-methylpiperidin-1-yl]phenyl]-3,4-dichlorobenzamide
CID 100805509
N-[3-amino-4-(2-methylpiperidin-1-yl)phenyl]-3-bromobenzamide
CID 91676371
N-[2-amino-4-methyl-5-[(2R)-2-methylpiperidin-1-yl]phenyl]acetamide
CID 99968968
N-[4-amino-2-chloro-5-(2-methylpiperidin-1-yl)phenyl]-3-methylbenzamide
CID 50881051
N-[4-amino-2-chloro-5-[(2R)-2-methylpiperidin-1-yl]phenyl]-3-methylbenzamide
CID 95733298
N-[5-amino-2-[(2S)-2-methylpiperidin-1-yl]phenyl]-3-iodobenzamide
CID 100803229
N-[5-amino-2-(2-methylpiperidin-1-yl)phenyl]benzamide
CID 91675423
N-[4-amino-2-chloro-5-(2-methylpiperidin-1-yl)phenyl]-4-methylbenzamide
CID 50881212
N-[5-amino-2-[(2S)-2-methylpiperidin-1-yl]phenyl]-3-chloro-4-methylbenzamide
CID 100803211
N-[2-amino-5-(2,6-dimethylpiperidin-1-yl)-4-methylphenyl]-2-bromobenzamide
CID 91684052
N-(5-amino-2-bromo-4-methylphenyl)-3-bromobenzamide
CID 104814581
(3-bromophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 40543984

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-4-methyl-5-[(2S)-2-methylpiperidin-1-yl]phenyl]-3-bromobenzamide?
The IUPAC name of N-[2-amino-4-methyl-5-[(2S)-2-methylpiperidin-1-yl]phenyl]-3-bromobenzamide (CID 100805457) is N-[2-amino-4-methyl-5-[(2S)-2-methylpiperidin-1-yl]phenyl]-3-bromobenzamide.
What is the SMILES notation for N-[2-amino-4-methyl-5-[(2S)-2-methylpiperidin-1-yl]phenyl]-3-bromobenzamide?
The canonical SMILES for N-[2-amino-4-methyl-5-[(2S)-2-methylpiperidin-1-yl]phenyl]-3-bromobenzamide is Cc1cc(N)c(NC(=O)c2cccc(Br)c2)cc1N1CCCC[C@@H]1C.
What is the InChIKey of N-[2-amino-4-methyl-5-[(2S)-2-methylpiperidin-1-yl]phenyl]-3-bromobenzamide?
The InChIKey is RHFXOHCDWWUUMN-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24BrN3O/c1-13-10-17(22)18(12-19(13)24-9-4-3-6-14(24)2)23-20(25)15-7-5-8-16(21)11-15/h5,7-8,10-12,14H,3-4,6,9,22H2,1-2H3,(H,23,25)/t14-/m0/s1.
What are the key properties of N-[2-amino-4-methyl-5-[(2S)-2-methylpiperidin-1-yl]phenyl]-3-bromobenzamide?
N-[2-amino-4-methyl-5-[(2S)-2-methylpiperidin-1-yl]phenyl]-3-bromobenzamide has a molecular weight of 402.34 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-4-methyl-5-[(2S)-2-methylpiperidin-1-yl]phenyl]-3-bromobenzamide is sourced from PubChem (CID 100805457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).