tert-butyl 4-[(3-bromo-4-methoxyphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate

C18H26BrN3O4 — CID 71906472

IUPACtert-butyl 4-[(3-bromo-4-methoxyphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate
SMILESCOc1ccc(NC(=O)N2CCN(C(=O)OC(C)(C)C)CC2C)cc1Br
InChIInChI=1S/C18H26BrN3O4/c1-12-11-21(17(24)26-18(2,3)4)8-9-22(12)16(23)20-13-6-7-15(25-5)14(19)10-13/h6-7,10,12H,8-9,11H2,1-5H3,(H,20,23)
InChIKeyOGALAIALPYYUBM-UHFFFAOYSA-N
MW428.33 g/mol
LogP3.93
Rot. Bonds2

About tert-butyl 4-[(3-bromo-4-methoxyphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[(3-bromo-4-methoxyphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate (PubChem CID 71906472) has the molecular formula C18H26BrN3O4 and a molecular weight of 428.33 g/mol. Its IUPAC name is tert-butyl 4-[(3-bromo-4-methoxyphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-bromo-4-methoxyphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate
PubChem CID71906472
Molecular FormulaC18H26BrN3O4
Molecular Weight428.33 g/mol
Exact Mass427.11
IUPAC Nametert-butyl 4-[(3-bromo-4-methoxyphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate
SMILESCOc1ccc(NC(=O)N2CCN(C(=O)OC(C)(C)C)CC2C)cc1Br
InChIInChI=1S/C18H26BrN3O4/c1-12-11-21(17(24)26-18(2,3)4)8-9-22(12)16(23)20-13-6-7-15(25-5)14(19)10-13/h6-7,10,12H,8-9,11H2,1-5H3,(H,20,23)
InChIKeyOGALAIALPYYUBM-UHFFFAOYSA-N
XLogP3.93
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(3-bromo-4-methoxyphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[(4-bromo-3-fluoro-2-methylphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate
CID 171906320
tert-butyl (3S)-4-[(5-bromo-2-pyridinyl)carbamoyl]-3-methylpiperazine-1-carboxylate
CID 171663321
tert-butyl 3-methyl-4-[(4-methylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 155539086
tert-butyl (3R)-4-[(2-iodophenyl)carbamoyl]-3-methylpiperazine-1-carboxylate
CID 165429765
3-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]benzoic acid
CID 165430418
3-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]benzoic acid
CID 165430419
tert-butyl (3S)-4-[(2-iodophenyl)carbamoyl]-3-methylpiperazine-1-carboxylate
CID 165429766
tert-butyl 4-(6-bromo-5-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 118555311
tert-butyl (3S)-3-methyl-4-[(2-piperidin-1-ylphenyl)carbamoyl]piperazine-1-carboxylate
CID 75439066
tert-butyl (3S)-4-(6-bromo-3-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 118555234
tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 118555132
(3S)-N-(3-bromo-4-methoxyphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 96530937

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-bromo-4-methoxyphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-bromo-4-methoxyphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate (CID 71906472) is tert-butyl 4-[(3-bromo-4-methoxyphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-bromo-4-methoxyphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-bromo-4-methoxyphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate is COc1ccc(NC(=O)N2CCN(C(=O)OC(C)(C)C)CC2C)cc1Br.
What is the InChIKey of tert-butyl 4-[(3-bromo-4-methoxyphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is OGALAIALPYYUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN3O4/c1-12-11-21(17(24)26-18(2,3)4)8-9-22(12)16(23)20-13-6-7-15(25-5)14(19)10-13/h6-7,10,12H,8-9,11H2,1-5H3,(H,20,23).
What are the key properties of tert-butyl 4-[(3-bromo-4-methoxyphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[(3-bromo-4-methoxyphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 428.33 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-bromo-4-methoxyphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 71906472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).