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

C22H27N3O4 — CID 113113907

IUPACmethyl 4-[4-[(2-propan-2-yloxyphenyl)carbamoyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)Nc3ccccc3OC(C)C)CC2)cc1
InChIInChI=1S/C22H27N3O4/c1-16(2)29-20-7-5-4-6-19(20)23-22(27)25-14-12-24(13-15-25)18-10-8-17(9-11-18)21(26)28-3/h4-11,16H,12-15H2,1-3H3,(H,23,27)
InChIKeyGESGOZQJHQHTTD-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.61
Rot. Bonds5

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

methyl 4-[4-[(2-propan-2-yloxyphenyl)carbamoyl]piperazin-1-yl]benzoate (PubChem CID 113113907) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is methyl 4-[4-[(2-propan-2-yloxyphenyl)carbamoyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(2-propan-2-yloxyphenyl)carbamoyl]piperazin-1-yl]benzoate
PubChem CID113113907
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Namemethyl 4-[4-[(2-propan-2-yloxyphenyl)carbamoyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)Nc3ccccc3OC(C)C)CC2)cc1
InChIInChI=1S/C22H27N3O4/c1-16(2)29-20-7-5-4-6-19(20)23-22(27)25-14-12-24(13-15-25)18-10-8-17(9-11-18)21(26)28-3/h4-11,16H,12-15H2,1-3H3,(H,23,27)
InChIKeyGESGOZQJHQHTTD-UHFFFAOYSA-N
XLogP3.61
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,6-difluorophenyl)-N-(2-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 113113918
methyl 3-[4-[(2-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113513
methyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112397
methyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]benzoate
CID 113108106
methyl 4-[4-[(4-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113631
N-(2-ethoxyphenyl)-4-phenylpiperazine-1-carboxamide
CID 108989544
N-(4-piperidin-1-ylphenyl)-N'-(2-propan-2-yloxyphenyl)oxamide
CID 108987317
methyl 2-[[4-(4-ethylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113112107
ethyl 4-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112754
4-(4-methoxyphenyl)-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 3742709
4-(3,4-dichlorophenyl)-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 3686318
4-(3-phenylpropyl)-N-(2-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 113110129

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(2-propan-2-yloxyphenyl)carbamoyl]piperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-[(2-propan-2-yloxyphenyl)carbamoyl]piperazin-1-yl]benzoate (CID 113113907) is methyl 4-[4-[(2-propan-2-yloxyphenyl)carbamoyl]piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[(2-propan-2-yloxyphenyl)carbamoyl]piperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-[(2-propan-2-yloxyphenyl)carbamoyl]piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(C(=O)Nc3ccccc3OC(C)C)CC2)cc1.
What is the InChIKey of methyl 4-[4-[(2-propan-2-yloxyphenyl)carbamoyl]piperazin-1-yl]benzoate?
The InChIKey is GESGOZQJHQHTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-16(2)29-20-7-5-4-6-19(20)23-22(27)25-14-12-24(13-15-25)18-10-8-17(9-11-18)21(26)28-3/h4-11,16H,12-15H2,1-3H3,(H,23,27).
What are the key properties of methyl 4-[4-[(2-propan-2-yloxyphenyl)carbamoyl]piperazin-1-yl]benzoate?
methyl 4-[4-[(2-propan-2-yloxyphenyl)carbamoyl]piperazin-1-yl]benzoate has a molecular weight of 397.48 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(2-propan-2-yloxyphenyl)carbamoyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 113113907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).