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

C20H29BrN4O — CID 123349899

IUPACN-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-cyclopropylpiperazine-1-carboxamide
SMILESCC(C)C(C)(C(N)=NC(=O)N1CCN(C2CC2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C20H29BrN4O/c1-14(2)20(3,15-4-6-16(21)7-5-15)18(22)23-19(26)25-12-10-24(11-13-25)17-8-9-17/h4-7,14,17H,8-13H2,1-3H3,(H2,22,23,26)
InChIKeyMLHOSWUMLAFXGJ-UHFFFAOYSA-N
MW421.38 g/mol
LogP3.62
Rot. Bonds4

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

N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-cyclopropylpiperazine-1-carboxamide (PubChem CID 123349899) has the molecular formula C20H29BrN4O and a molecular weight of 421.38 g/mol. Its IUPAC name is N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-cyclopropylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-cyclopropylpiperazine-1-carboxamide
PubChem CID123349899
Molecular FormulaC20H29BrN4O
Molecular Weight421.38 g/mol
Exact Mass420.15
IUPAC NameN-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-cyclopropylpiperazine-1-carboxamide
SMILESCC(C)C(C)(C(N)=NC(=O)N1CCN(C2CC2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C20H29BrN4O/c1-14(2)20(3,15-4-6-16(21)7-5-15)18(22)23-19(26)25-12-10-24(11-13-25)17-8-9-17/h4-7,14,17H,8-13H2,1-3H3,(H2,22,23,26)
InChIKeyMLHOSWUMLAFXGJ-UHFFFAOYSA-N
XLogP3.62
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.62
H-Bond Donors ≤ 51
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-cyclopropylpiperazine-1-carboxamide?
The IUPAC name of N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-cyclopropylpiperazine-1-carboxamide (CID 123349899) is N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-cyclopropylpiperazine-1-carboxamide.
What is the SMILES notation for N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-cyclopropylpiperazine-1-carboxamide?
The canonical SMILES for N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-cyclopropylpiperazine-1-carboxamide is CC(C)C(C)(C(N)=NC(=O)N1CCN(C2CC2)CC1)c1ccc(Br)cc1.
What is the InChIKey of N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-cyclopropylpiperazine-1-carboxamide?
The InChIKey is MLHOSWUMLAFXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN4O/c1-14(2)20(3,15-4-6-16(21)7-5-15)18(22)23-19(26)25-12-10-24(11-13-25)17-8-9-17/h4-7,14,17H,8-13H2,1-3H3,(H2,22,23,26).
What are the key properties of N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-cyclopropylpiperazine-1-carboxamide?
N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-cyclopropylpiperazine-1-carboxamide has a molecular weight of 421.38 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 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-cyclopropylpiperazine-1-carboxamide is sourced from PubChem (CID 123349899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).