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

C23H29N3O3 — CID 113112405

IUPACethyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)cc1
InChIInChI=1S/C23H29N3O3/c1-4-29-22(27)19-7-11-21(12-8-19)25-13-15-26(16-14-25)23(28)24-20-9-5-18(6-10-20)17(2)3/h5-12,17H,4,13-16H2,1-3H3,(H,24,28)
InChIKeyMJWRARBJOHXBSD-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.34
Rot. Bonds5

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

ethyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate (PubChem CID 113112405) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is ethyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
PubChem CID113112405
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Nameethyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)cc1
InChIInChI=1S/C23H29N3O3/c1-4-29-22(27)19-7-11-21(12-8-19)25-13-15-26(16-14-25)23(28)24-20-9-5-18(6-10-20)17(2)3/h5-12,17H,4,13-16H2,1-3H3,(H,24,28)
InChIKeyMJWRARBJOHXBSD-UHFFFAOYSA-N
XLogP4.34
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112397
ethyl 4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112811
4-(4-ethoxyphenyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113112384
N-(4-methylphenyl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113111349
ethyl 4-[[4-(2-chlorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 1245050
ethyl 4-[[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbonyl]amino]benzoate
CID 3363290
4-(4-cyanophenyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 23799232
ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate
CID 108954393
ethyl 4-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112754
ethyl 4-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 4995038
methyl 3-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112396
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969375

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate (CID 113112405) is ethyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate?
The InChIKey is MJWRARBJOHXBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-4-29-22(27)19-7-11-21(12-8-19)25-13-15-26(16-14-25)23(28)24-20-9-5-18(6-10-20)17(2)3/h5-12,17H,4,13-16H2,1-3H3,(H,24,28).
What are the key properties of ethyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate?
ethyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate has a molecular weight of 395.50 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 113112405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).