ethyl 4-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate

C22H27N3O3 — CID 4995038

IUPACethyl 4-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCN(c3cc(C)ccc3C)CC2)cc1
InChIInChI=1S/C22H27N3O3/c1-4-28-21(26)18-7-9-19(10-8-18)23-22(27)25-13-11-24(12-14-25)20-15-16(2)5-6-17(20)3/h5-10,15H,4,11-14H2,1-3H3,(H,23,27)
InChIKeyGVSZSIGGEHZFNH-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.83
Rot. Bonds4

About ethyl 4-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate

ethyl 4-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate (PubChem CID 4995038) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is ethyl 4-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate
PubChem CID4995038
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Nameethyl 4-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCN(c3cc(C)ccc3C)CC2)cc1
InChIInChI=1S/C22H27N3O3/c1-4-28-21(26)18-7-9-19(10-8-18)23-22(27)25-13-11-24(12-14-25)20-15-16(2)5-6-17(20)3/h5-10,15H,4,11-14H2,1-3H3,(H,23,27)
InChIKeyGVSZSIGGEHZFNH-UHFFFAOYSA-N
XLogP3.83
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 ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[4-(2-chlorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 1245050
4-(2,5-dimethylphenyl)-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide
CID 113111533
ethyl 4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112811
4-(2,5-dimethylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 3671524
ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate
CID 15992751
N-(3,4-dichlorophenyl)-4-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 17171501
tert-butyl 4-[(4-ethoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 46743132
N-(3,4-difluorophenyl)-4-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 113111547
ethyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112405
methyl 4-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113111065
ethyl 4-[[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbonyl]amino]benzoate
CID 3363290
ethyl 4-[(4-pentylpiperazine-1-carbonyl)amino]benzoate
CID 17185017

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate (CID 4995038) is ethyl 4-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2CCN(c3cc(C)ccc3C)CC2)cc1.
What is the InChIKey of ethyl 4-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate?
The InChIKey is GVSZSIGGEHZFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-4-28-21(26)18-7-9-19(10-8-18)23-22(27)25-13-11-24(12-14-25)20-15-16(2)5-6-17(20)3/h5-10,15H,4,11-14H2,1-3H3,(H,23,27).
What are the key properties of ethyl 4-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate?
ethyl 4-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate has a molecular weight of 381.48 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 4995038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).