N-(2,6-dibromo-4-propan-2-ylphenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carboxamide

C22H27Br2N3O3 — CID 3870864

IUPACN-(2,6-dibromo-4-propan-2-ylphenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(N2CCN(C(=O)Nc3c(Br)cc(C(C)C)cc3Br)CC2)c(OC)c1
InChIInChI=1S/C22H27Br2N3O3/c1-14(2)15-11-17(23)21(18(24)12-15)25-22(28)27-9-7-26(8-10-27)19-6-5-16(29-3)13-20(19)30-4/h5-6,11-14H,7-10H2,1-4H3,(H,25,28)
InChIKeyPOBRMUKXXOYMLF-UHFFFAOYSA-N
MW541.28 g/mol
LogP5.71
Rot. Bonds5

About N-(2,6-dibromo-4-propan-2-ylphenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carboxamide

N-(2,6-dibromo-4-propan-2-ylphenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carboxamide (PubChem CID 3870864) has the molecular formula C22H27Br2N3O3 and a molecular weight of 541.28 g/mol. Its IUPAC name is N-(2,6-dibromo-4-propan-2-ylphenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,6-dibromo-4-propan-2-ylphenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
PubChem CID3870864
Molecular FormulaC22H27Br2N3O3
Molecular Weight541.28 g/mol
Exact Mass539.04
IUPAC NameN-(2,6-dibromo-4-propan-2-ylphenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(N2CCN(C(=O)Nc3c(Br)cc(C(C)C)cc3Br)CC2)c(OC)c1
InChIInChI=1S/C22H27Br2N3O3/c1-14(2)15-11-17(23)21(18(24)12-15)25-22(28)27-9-7-26(8-10-27)19-6-5-16(29-3)13-20(19)30-4/h5-6,11-14H,7-10H2,1-4H3,(H,25,28)
InChIKeyPOBRMUKXXOYMLF-UHFFFAOYSA-N
XLogP5.71
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.28
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dichlorophenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 3696119
4-(2-cyanophenyl)-N-(2,6-dibromo-4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 3818405
N-(2,6-dibromo-4-propan-2-ylphenyl)-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 4986012
4-(2,4-dimethoxyphenyl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
CID 3338318
N-(2,6-dibromo-4-propan-2-ylphenyl)morpholine-4-carboxamide
CID 3810125
methyl 3-[[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]amino]benzoate
CID 4585188
4-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 3857682
N-(3-chloro-2-methylphenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 113113082
4-(2,4-dimethoxyphenyl)-N-(4-phenylmethoxyphenyl)piperazine-1-carboxamide
CID 3756709
4-(2,4-dimethoxyphenyl)-N-quinolin-8-ylpiperazine-1-carboxamide
CID 113114017
4-(2,4-dimethoxyphenyl)-N-[3-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 3770339
N-(4-butyl-2-methylphenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 3696602

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dibromo-4-propan-2-ylphenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of N-(2,6-dibromo-4-propan-2-ylphenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carboxamide (CID 3870864) is N-(2,6-dibromo-4-propan-2-ylphenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(2,6-dibromo-4-propan-2-ylphenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for N-(2,6-dibromo-4-propan-2-ylphenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carboxamide is COc1ccc(N2CCN(C(=O)Nc3c(Br)cc(C(C)C)cc3Br)CC2)c(OC)c1.
What is the InChIKey of N-(2,6-dibromo-4-propan-2-ylphenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carboxamide?
The InChIKey is POBRMUKXXOYMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Br2N3O3/c1-14(2)15-11-17(23)21(18(24)12-15)25-22(28)27-9-7-26(8-10-27)19-6-5-16(29-3)13-20(19)30-4/h5-6,11-14H,7-10H2,1-4H3,(H,25,28).
What are the key properties of N-(2,6-dibromo-4-propan-2-ylphenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carboxamide?
N-(2,6-dibromo-4-propan-2-ylphenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carboxamide has a molecular weight of 541.28 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dibromo-4-propan-2-ylphenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 3870864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).