N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-hydroxy-4-methylpiperidine-1-carboxamide

C19H28BrN3O2 — CID 123418007

IUPACN-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-hydroxy-4-methylpiperidine-1-carboxamide
SMILESCC(C)C(C)(C(N)=NC(=O)N1CCC(C)(O)CC1)c1ccc(Br)cc1
InChIInChI=1S/C19H28BrN3O2/c1-13(2)19(4,14-5-7-15(20)8-6-14)16(21)22-17(24)23-11-9-18(3,25)10-12-23/h5-8,13,25H,9-12H2,1-4H3,(H2,21,22,24)
InChIKeyMFUPXTCIBPBWKS-UHFFFAOYSA-N
MW410.36 g/mol
LogP3.69
Rot. Bonds3

About N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-hydroxy-4-methylpiperidine-1-carboxamide

N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-hydroxy-4-methylpiperidine-1-carboxamide (PubChem CID 123418007) has the molecular formula C19H28BrN3O2 and a molecular weight of 410.36 g/mol. Its IUPAC name is N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-hydroxy-4-methylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-hydroxy-4-methylpiperidine-1-carboxamide
PubChem CID123418007
Molecular FormulaC19H28BrN3O2
Molecular Weight410.36 g/mol
Exact Mass409.14
IUPAC NameN-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-hydroxy-4-methylpiperidine-1-carboxamide
SMILESCC(C)C(C)(C(N)=NC(=O)N1CCC(C)(O)CC1)c1ccc(Br)cc1
InChIInChI=1S/C19H28BrN3O2/c1-13(2)19(4,14-5-7-15(20)8-6-14)16(21)22-17(24)23-11-9-18(3,25)10-12-23/h5-8,13,25H,9-12H2,1-4H3,(H2,21,22,24)
InChIKeyMFUPXTCIBPBWKS-UHFFFAOYSA-N
XLogP3.69
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-hydroxy-4-methylpiperidine-1-carboxamide?
The IUPAC name of N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-hydroxy-4-methylpiperidine-1-carboxamide (CID 123418007) is N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-hydroxy-4-methylpiperidine-1-carboxamide.
What is the SMILES notation for N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-hydroxy-4-methylpiperidine-1-carboxamide?
The canonical SMILES for N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-hydroxy-4-methylpiperidine-1-carboxamide is CC(C)C(C)(C(N)=NC(=O)N1CCC(C)(O)CC1)c1ccc(Br)cc1.
What is the InChIKey of N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-hydroxy-4-methylpiperidine-1-carboxamide?
The InChIKey is MFUPXTCIBPBWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrN3O2/c1-13(2)19(4,14-5-7-15(20)8-6-14)16(21)22-17(24)23-11-9-18(3,25)10-12-23/h5-8,13,25H,9-12H2,1-4H3,(H2,21,22,24).
What are the key properties of N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-hydroxy-4-methylpiperidine-1-carboxamide?
N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-hydroxy-4-methylpiperidine-1-carboxamide has a molecular weight of 410.36 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-hydroxy-4-methylpiperidine-1-carboxamide is sourced from PubChem (CID 123418007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).