N-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide

C18H25BrN2O2 — CID 108959255

IUPACN-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide
SMILESCc1cc(Br)ccc1NC(=O)C(C)(C)C(=O)N1CCC(C)CC1
InChIInChI=1S/C18H25BrN2O2/c1-12-7-9-21(10-8-12)17(23)18(3,4)16(22)20-15-6-5-14(19)11-13(15)2/h5-6,11-12H,7-10H2,1-4H3,(H,20,22)
InChIKeyRUCVLVRDWDAHFK-UHFFFAOYSA-N
MW381.31 g/mol
LogP3.98
Rot. Bonds3

About N-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide

N-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide (PubChem CID 108959255) has the molecular formula C18H25BrN2O2 and a molecular weight of 381.31 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide
PubChem CID108959255
Molecular FormulaC18H25BrN2O2
Molecular Weight381.31 g/mol
Exact Mass380.11
IUPAC NameN-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide
SMILESCc1cc(Br)ccc1NC(=O)C(C)(C)C(=O)N1CCC(C)CC1
InChIInChI=1S/C18H25BrN2O2/c1-12-7-9-21(10-8-12)17(23)18(3,4)16(22)20-15-6-5-14(19)11-13(15)2/h5-6,11-12H,7-10H2,1-4H3,(H,20,22)
InChIKeyRUCVLVRDWDAHFK-UHFFFAOYSA-N
XLogP3.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108958504
N-(4-chloro-2-methylphenyl)-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide
CID 108959210
N-(4-bromo-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108960985
N-(4-bromophenyl)-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide
CID 108959216
N-(2,4-dichlorophenyl)-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide
CID 108959269
N-(2-tert-butylphenyl)-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide
CID 108959201
N-(4-bromo-2-methylphenyl)-N'-cyclohexyl-2,2-dimethylpropanediamide
CID 108959069
N-(2-chlorophenyl)-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide
CID 108959205
2-amino-N-(4-bromo-2-methylphenyl)-2-cyclopropylpropanamide
CID 60866775
(3S,5S)-N-(4-bromo-2-methylphenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 51945173
N-(4-tert-butylphenyl)-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide
CID 108959202
N-(4-bromo-2-chlorophenyl)-4-methylpiperidine-1-carboxamide
CID 17262885

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide (CID 108959255) is N-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide is Cc1cc(Br)ccc1NC(=O)C(C)(C)C(=O)N1CCC(C)CC1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide?
The InChIKey is RUCVLVRDWDAHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O2/c1-12-7-9-21(10-8-12)17(23)18(3,4)16(22)20-15-6-5-14(19)11-13(15)2/h5-6,11-12H,7-10H2,1-4H3,(H,20,22).
What are the key properties of N-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide?
N-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide has a molecular weight of 381.31 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide is sourced from PubChem (CID 108959255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).