methyl 3-[[2-[1-[(3,5-dimethylphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate

C23H26N4O5 — CID 2814472

IUPACmethyl 3-[[2-[1-[(3,5-dimethylphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CC2C(=O)NCCN2C(=O)Nc2cc(C)cc(C)c2)c1
InChIInChI=1S/C23H26N4O5/c1-14-9-15(2)11-18(10-14)26-23(31)27-8-7-24-21(29)19(27)13-20(28)25-17-6-4-5-16(12-17)22(30)32-3/h4-6,9-12,19H,7-8,13H2,1-3H3,(H,24,29)(H,25,28)(H,26,31)
InChIKeyPNMVCUUPQYUMNJ-UHFFFAOYSA-N
MW438.48 g/mol
LogP2.45
Rot. Bonds5

About methyl 3-[[2-[1-[(3,5-dimethylphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate

methyl 3-[[2-[1-[(3,5-dimethylphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate (PubChem CID 2814472) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is methyl 3-[[2-[1-[(3,5-dimethylphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[1-[(3,5-dimethylphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate
PubChem CID2814472
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Namemethyl 3-[[2-[1-[(3,5-dimethylphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CC2C(=O)NCCN2C(=O)Nc2cc(C)cc(C)c2)c1
InChIInChI=1S/C23H26N4O5/c1-14-9-15(2)11-18(10-14)26-23(31)27-8-7-24-21(29)19(27)13-20(28)25-17-6-4-5-16(12-17)22(30)32-3/h4-6,9-12,19H,7-8,13H2,1-3H3,(H,24,29)(H,25,28)(H,26,31)
InChIKeyPNMVCUUPQYUMNJ-UHFFFAOYSA-N
XLogP2.45
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[1-[(3,5-dimethylphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[1-[(3,5-dimethylphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate (CID 2814472) is methyl 3-[[2-[1-[(3,5-dimethylphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[1-[(3,5-dimethylphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[1-[(3,5-dimethylphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CC2C(=O)NCCN2C(=O)Nc2cc(C)cc(C)c2)c1.
What is the InChIKey of methyl 3-[[2-[1-[(3,5-dimethylphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate?
The InChIKey is PNMVCUUPQYUMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-14-9-15(2)11-18(10-14)26-23(31)27-8-7-24-21(29)19(27)13-20(28)25-17-6-4-5-16(12-17)22(30)32-3/h4-6,9-12,19H,7-8,13H2,1-3H3,(H,24,29)(H,25,28)(H,26,31).
What are the key properties of methyl 3-[[2-[1-[(3,5-dimethylphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate?
methyl 3-[[2-[1-[(3,5-dimethylphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate has a molecular weight of 438.48 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[1-[(3,5-dimethylphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate is sourced from PubChem (CID 2814472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).