2-acetamido-N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]butanamide

C20H28BrN3O3 — CID 69231662

IUPAC2-acetamido-N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]butanamide
SMILESCCC(NC(C)=O)C(=O)Nc1ccc(Br)cc1C(=O)N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C20H28BrN3O3/c1-5-17(22-14(4)25)19(26)23-18-7-6-15(21)9-16(18)20(27)24-10-12(2)8-13(3)11-24/h6-7,9,12-13,17H,5,8,10-11H2,1-4H3,(H,22,25)(H,23,26)/t12-,13+,17?
InChIKeyOUWZCLZRMSXOBV-MPYYAJLASA-N
MW438.37 g/mol
LogP3.42
Rot. Bonds5

About 2-acetamido-N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]butanamide

2-acetamido-N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]butanamide (PubChem CID 69231662) has the molecular formula C20H28BrN3O3 and a molecular weight of 438.37 g/mol. Its IUPAC name is 2-acetamido-N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]butanamide.

Molecular Properties

Compound Name2-acetamido-N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]butanamide
PubChem CID69231662
Molecular FormulaC20H28BrN3O3
Molecular Weight438.37 g/mol
Exact Mass437.13
IUPAC Name2-acetamido-N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]butanamide
SMILESCCC(NC(C)=O)C(=O)Nc1ccc(Br)cc1C(=O)N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C20H28BrN3O3/c1-5-17(22-14(4)25)19(26)23-18-7-6-15(21)9-16(18)20(27)24-10-12(2)8-13(3)11-24/h6-7,9,12-13,17H,5,8,10-11H2,1-4H3,(H,22,25)(H,23,26)/t12-,13+,17?
InChIKeyOUWZCLZRMSXOBV-MPYYAJLASA-N
XLogP3.42
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-oxobutanamide
CID 143735227
1-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-3-[1-(1H-pyrrol-2-yl)ethyl]urea
CID 69231648
N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]pyrrolidine-2-carboxamide
CID 69170809
(4S)-4-acetamido-5-[2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-4-methoxyanilino]hex-5-enamide
CID 143735229
4-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]anilino]-N-methyl-N-[(2E,4Z)-2-methylhexa-2,4-dienyl]pent-4-enamide
CID 89247092
N-[2-[4-bromo-2-[(5R)-3,5-dimethylpiperidine-1-carbonyl]anilino]prop-2-enyl]pyridine-3-carboxamide
CID 143735206
N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119717968
(3S,5S)-N-(4-bromo-2-methylphenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 51945173
2-amino-N-[4-chloro-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]acetamide
CID 69229535
3-acetamido-N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-phenylpropanamide
CID 55677286
5-bromo-2-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 62074012
N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-2-methylsulfanylpropanamide
CID 60547227

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]butanamide?
The IUPAC name of 2-acetamido-N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]butanamide (CID 69231662) is 2-acetamido-N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]butanamide.
What is the SMILES notation for 2-acetamido-N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]butanamide?
The canonical SMILES for 2-acetamido-N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]butanamide is CCC(NC(C)=O)C(=O)Nc1ccc(Br)cc1C(=O)N1C[C@H](C)C[C@H](C)C1.
What is the InChIKey of 2-acetamido-N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]butanamide?
The InChIKey is OUWZCLZRMSXOBV-MPYYAJLASA-N. The full InChI is InChI=1S/C20H28BrN3O3/c1-5-17(22-14(4)25)19(26)23-18-7-6-15(21)9-16(18)20(27)24-10-12(2)8-13(3)11-24/h6-7,9,12-13,17H,5,8,10-11H2,1-4H3,(H,22,25)(H,23,26)/t12-,13+,17?.
What are the key properties of 2-acetamido-N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]butanamide?
2-acetamido-N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]butanamide has a molecular weight of 438.37 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]butanamide is sourced from PubChem (CID 69231662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).