ethyl 2-[4-[(2,4,6-trimethylphenyl)carbamoyl]piperazin-1-yl]benzoate

C23H29N3O3 — CID 113112479

IUPACethyl 2-[4-[(2,4,6-trimethylphenyl)carbamoyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccccc1N1CCN(C(=O)Nc2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C23H29N3O3/c1-5-29-22(27)19-8-6-7-9-20(19)25-10-12-26(13-11-25)23(28)24-21-17(3)14-16(2)15-18(21)4/h6-9,14-15H,5,10-13H2,1-4H3,(H,24,28)
InChIKeyPCKYNIANWBXMQH-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.14
Rot. Bonds4

About ethyl 2-[4-[(2,4,6-trimethylphenyl)carbamoyl]piperazin-1-yl]benzoate

ethyl 2-[4-[(2,4,6-trimethylphenyl)carbamoyl]piperazin-1-yl]benzoate (PubChem CID 113112479) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is ethyl 2-[4-[(2,4,6-trimethylphenyl)carbamoyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[4-[(2,4,6-trimethylphenyl)carbamoyl]piperazin-1-yl]benzoate
PubChem CID113112479
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Nameethyl 2-[4-[(2,4,6-trimethylphenyl)carbamoyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccccc1N1CCN(C(=O)Nc2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C23H29N3O3/c1-5-29-22(27)19-8-6-7-9-20(19)25-10-12-26(13-11-25)23(28)24-21-17(3)14-16(2)15-18(21)4/h6-9,14-15H,5,10-13H2,1-4H3,(H,24,28)
InChIKeyPCKYNIANWBXMQH-UHFFFAOYSA-N
XLogP4.14
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113111246
ethyl 2-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113111099
ethyl 2-[4-(oxolan-2-ylmethylcarbamoyl)piperazin-1-yl]benzoate
CID 113105636
methyl 2-[4-[(2-methylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113111137
ethyl 2-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]benzoate
CID 113080764
ethyl 2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzoate
CID 113080740
methyl 2-[4-[(2-ethoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113699
ethyl 2-[4-(3-fluorobenzoyl)piperazin-1-yl]benzoate
CID 113080739
methyl 2-[4-[(4-ethoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113775
ethyl 2-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoate
CID 113080733
ethyl 2-[4-(3-methoxybenzoyl)piperazin-1-yl]benzoate
CID 113080742
ethyl 4-[[4-(2-chlorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 1245050

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2,4,6-trimethylphenyl)carbamoyl]piperazin-1-yl]benzoate?
The IUPAC name of ethyl 2-[4-[(2,4,6-trimethylphenyl)carbamoyl]piperazin-1-yl]benzoate (CID 113112479) is ethyl 2-[4-[(2,4,6-trimethylphenyl)carbamoyl]piperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 2-[4-[(2,4,6-trimethylphenyl)carbamoyl]piperazin-1-yl]benzoate?
The canonical SMILES for ethyl 2-[4-[(2,4,6-trimethylphenyl)carbamoyl]piperazin-1-yl]benzoate is CCOC(=O)c1ccccc1N1CCN(C(=O)Nc2c(C)cc(C)cc2C)CC1.
What is the InChIKey of ethyl 2-[4-[(2,4,6-trimethylphenyl)carbamoyl]piperazin-1-yl]benzoate?
The InChIKey is PCKYNIANWBXMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-5-29-22(27)19-8-6-7-9-20(19)25-10-12-26(13-11-25)23(28)24-21-17(3)14-16(2)15-18(21)4/h6-9,14-15H,5,10-13H2,1-4H3,(H,24,28).
What are the key properties of ethyl 2-[4-[(2,4,6-trimethylphenyl)carbamoyl]piperazin-1-yl]benzoate?
ethyl 2-[4-[(2,4,6-trimethylphenyl)carbamoyl]piperazin-1-yl]benzoate has a molecular weight of 395.50 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2,4,6-trimethylphenyl)carbamoyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 113112479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).