N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-(2-hydroxyethyl)piperazine-1-carboxamide

C19H29BrN4O2 — CID 123363675

IUPACN-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-(2-hydroxyethyl)piperazine-1-carboxamide
SMILESCC(C)C(C)(C(N)=NC(=O)N1CCN(CCO)CC1)c1ccc(Br)cc1
InChIInChI=1S/C19H29BrN4O2/c1-14(2)19(3,15-4-6-16(20)7-5-15)17(21)22-18(26)24-10-8-23(9-11-24)12-13-25/h4-7,14,25H,8-13H2,1-3H3,(H2,21,22,26)
InChIKeyDIDWPUNMUOKVEN-UHFFFAOYSA-N
MW425.37 g/mol
LogP2.45
Rot. Bonds5

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

N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-(2-hydroxyethyl)piperazine-1-carboxamide (PubChem CID 123363675) has the molecular formula C19H29BrN4O2 and a molecular weight of 425.37 g/mol. Its IUPAC name is N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-(2-hydroxyethyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-(2-hydroxyethyl)piperazine-1-carboxamide
PubChem CID123363675
Molecular FormulaC19H29BrN4O2
Molecular Weight425.37 g/mol
Exact Mass424.15
IUPAC NameN-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-(2-hydroxyethyl)piperazine-1-carboxamide
SMILESCC(C)C(C)(C(N)=NC(=O)N1CCN(CCO)CC1)c1ccc(Br)cc1
InChIInChI=1S/C19H29BrN4O2/c1-14(2)19(3,15-4-6-16(20)7-5-15)17(21)22-18(26)24-10-8-23(9-11-24)12-13-25/h4-7,14,25H,8-13H2,1-3H3,(H2,21,22,26)
InChIKeyDIDWPUNMUOKVEN-UHFFFAOYSA-N
XLogP2.45
TPSA82.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-hydroxyethyl)piperazine-1-carboxamide?
The IUPAC name of N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-(2-hydroxyethyl)piperazine-1-carboxamide (CID 123363675) is N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-(2-hydroxyethyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-(2-hydroxyethyl)piperazine-1-carboxamide?
The canonical SMILES for N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-(2-hydroxyethyl)piperazine-1-carboxamide is CC(C)C(C)(C(N)=NC(=O)N1CCN(CCO)CC1)c1ccc(Br)cc1.
What is the InChIKey of N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-(2-hydroxyethyl)piperazine-1-carboxamide?
The InChIKey is DIDWPUNMUOKVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN4O2/c1-14(2)19(3,15-4-6-16(20)7-5-15)17(21)22-18(26)24-10-8-23(9-11-24)12-13-25/h4-7,14,25H,8-13H2,1-3H3,(H2,21,22,26).
What are the key properties of N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-(2-hydroxyethyl)piperazine-1-carboxamide?
N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-(2-hydroxyethyl)piperazine-1-carboxamide has a molecular weight of 425.37 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-(2-hydroxyethyl)piperazine-1-carboxamide is sourced from PubChem (CID 123363675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).