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

C22H27N3O3 — CID 113112397

IUPACmethyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)cc1
InChIInChI=1S/C22H27N3O3/c1-16(2)17-4-8-19(9-5-17)23-22(27)25-14-12-24(13-15-25)20-10-6-18(7-11-20)21(26)28-3/h4-11,16H,12-15H2,1-3H3,(H,23,27)
InChIKeyMLEFWLVYLYZAKB-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.95
Rot. Bonds4

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

methyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate (PubChem CID 113112397) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is methyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
PubChem CID113112397
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Namemethyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)cc1
InChIInChI=1S/C22H27N3O3/c1-16(2)17-4-8-19(9-5-17)23-22(27)25-14-12-24(13-15-25)20-10-6-18(7-11-20)21(26)28-3/h4-11,16H,12-15H2,1-3H3,(H,23,27)
InChIKeyMLEFWLVYLYZAKB-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

ethyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112405
methyl 3-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112396
methyl 4-[4-[(4-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113631
N-(4-methylphenyl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113111349
methyl 4-[[4-[4-(dimethylamino)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 113114384
4-(4-ethoxyphenyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113112384
4-(4-cyanophenyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 23799232
methyl 4-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113114382
N-[4-(4-acetylpiperazin-1-yl)phenyl]-4-propan-2-ylbenzamide
CID 110369681
methyl 4-[[4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 50780390
methyl 4-[[4-(2,6-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113111851
methyl 4-[4-[(2-propan-2-yloxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113907

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate (CID 113112397) is methyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)cc1.
What is the InChIKey of methyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate?
The InChIKey is MLEFWLVYLYZAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-16(2)17-4-8-19(9-5-17)23-22(27)25-14-12-24(13-15-25)20-10-6-18(7-11-20)21(26)28-3/h4-11,16H,12-15H2,1-3H3,(H,23,27).
What are the key properties of methyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate?
methyl 4-[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 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 113112397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).