methyl 3-[4-[(4-acetamidophenyl)carbamoyl]piperazin-1-yl]benzoate

C21H24N4O4 — CID 113114297

IUPACmethyl 3-[4-[(4-acetamidophenyl)carbamoyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCN(C(=O)Nc3ccc(NC(C)=O)cc3)CC2)c1
InChIInChI=1S/C21H24N4O4/c1-15(26)22-17-6-8-18(9-7-17)23-21(28)25-12-10-24(11-13-25)19-5-3-4-16(14-19)20(27)29-2/h3-9,14H,10-13H2,1-2H3,(H,22,26)(H,23,28)
InChIKeyKTVFQPXXKVRRTA-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.79
Rot. Bonds4

About methyl 3-[4-[(4-acetamidophenyl)carbamoyl]piperazin-1-yl]benzoate

methyl 3-[4-[(4-acetamidophenyl)carbamoyl]piperazin-1-yl]benzoate (PubChem CID 113114297) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is methyl 3-[4-[(4-acetamidophenyl)carbamoyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[(4-acetamidophenyl)carbamoyl]piperazin-1-yl]benzoate
PubChem CID113114297
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Namemethyl 3-[4-[(4-acetamidophenyl)carbamoyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCN(C(=O)Nc3ccc(NC(C)=O)cc3)CC2)c1
InChIInChI=1S/C21H24N4O4/c1-15(26)22-17-6-8-18(9-7-17)23-21(28)25-12-10-24(11-13-25)19-5-3-4-16(14-19)20(27)29-2/h3-9,14H,10-13H2,1-2H3,(H,22,26)(H,23,28)
InChIKeyKTVFQPXXKVRRTA-UHFFFAOYSA-N
XLogP2.79
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112396
methyl 4-(3-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 113078493
methyl 3-[4-[(2-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113513
methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 3820124
methyl 3-[4-[(2,4-dimethylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113111486
methyl 3-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoate
CID 113078439
4-(3-acetylphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113114133
methyl 3-(4-butanoylpiperazin-1-yl)benzoate
CID 113078437
methyl 3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]benzoate
CID 113104367
methyl 3-[4-(cycloheptylcarbamoyl)piperazin-1-yl]benzoate
CID 113110616
methyl 3-[4-(butylcarbamoyl)piperazin-1-yl]benzoate
CID 113103909
methyl 3-[[4-(4-cyanophenyl)piperazine-1-carbonyl]amino]benzoate
CID 3810265

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(4-acetamidophenyl)carbamoyl]piperazin-1-yl]benzoate?
The IUPAC name of methyl 3-[4-[(4-acetamidophenyl)carbamoyl]piperazin-1-yl]benzoate (CID 113114297) is methyl 3-[4-[(4-acetamidophenyl)carbamoyl]piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[4-[(4-acetamidophenyl)carbamoyl]piperazin-1-yl]benzoate?
The canonical SMILES for methyl 3-[4-[(4-acetamidophenyl)carbamoyl]piperazin-1-yl]benzoate is COC(=O)c1cccc(N2CCN(C(=O)Nc3ccc(NC(C)=O)cc3)CC2)c1.
What is the InChIKey of methyl 3-[4-[(4-acetamidophenyl)carbamoyl]piperazin-1-yl]benzoate?
The InChIKey is KTVFQPXXKVRRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-15(26)22-17-6-8-18(9-7-17)23-21(28)25-12-10-24(11-13-25)19-5-3-4-16(14-19)20(27)29-2/h3-9,14H,10-13H2,1-2H3,(H,22,26)(H,23,28).
What are the key properties of methyl 3-[4-[(4-acetamidophenyl)carbamoyl]piperazin-1-yl]benzoate?
methyl 3-[4-[(4-acetamidophenyl)carbamoyl]piperazin-1-yl]benzoate has a molecular weight of 396.45 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(4-acetamidophenyl)carbamoyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 113114297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).