methyl 3-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate

C22H27N3O3 — CID 113112396

IUPACmethyl 3-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)c1
InChIInChI=1S/C22H27N3O3/c1-16(2)17-7-9-19(10-8-17)23-22(27)25-13-11-24(12-14-25)20-6-4-5-18(15-20)21(26)28-3/h4-10,15-16H,11-14H2,1-3H3,(H,23,27)
InChIKeyLISXFEVBNQEFGB-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.95
Rot. Bonds4

About methyl 3-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate

methyl 3-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate (PubChem CID 113112396) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is methyl 3-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
PubChem CID113112396
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Namemethyl 3-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)c1
InChIInChI=1S/C22H27N3O3/c1-16(2)17-7-9-19(10-8-17)23-22(27)25-13-11-24(12-14-25)20-6-4-5-18(15-20)21(26)28-3/h4-10,15-16H,11-14H2,1-3H3,(H,23,27)
InChIKeyLISXFEVBNQEFGB-UHFFFAOYSA-N
XLogP3.95
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[4-[(4-acetamidophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113114297
methyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112397
methyl 3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]benzoate
CID 113104367
methyl 4-(3-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 113078493
methyl 3-[4-[(2-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113513
methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 3820124
N-(4-methylphenyl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113111349
methyl 3-[4-[(2,4-dimethylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113111486
ethyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112405
methyl 3-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoate
CID 113078439
methyl 3-(4-butanoylpiperazin-1-yl)benzoate
CID 113078437
methyl 3-[[2-oxo-2-(4-propan-2-ylanilino)acetyl]amino]benzoate
CID 108986948

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate?
The IUPAC name of methyl 3-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate (CID 113112396) is methyl 3-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate?
The canonical SMILES for methyl 3-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate is COC(=O)c1cccc(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)c1.
What is the InChIKey of methyl 3-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate?
The InChIKey is LISXFEVBNQEFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-16(2)17-7-9-19(10-8-17)23-22(27)25-13-11-24(12-14-25)20-6-4-5-18(15-20)21(26)28-3/h4-10,15-16H,11-14H2,1-3H3,(H,23,27).
What are the key properties of methyl 3-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate?
methyl 3-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate has a molecular weight of 381.48 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 113112396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).