2-methylpropyl 2-[1-[2-[4-(3-methoxypropylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate

C23H34N4O6 — CID 54824922

IUPAC2-methylpropyl 2-[1-[2-[4-(3-methoxypropylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
SMILESCOCCCNC(=O)c1ccc(NC(=O)CN2CCNC(=O)C2CC(=O)OCC(C)C)cc1
InChIInChI=1S/C23H34N4O6/c1-16(2)15-33-21(29)13-19-23(31)25-10-11-27(19)14-20(28)26-18-7-5-17(6-8-18)22(30)24-9-4-12-32-3/h5-8,16,19H,4,9-15H2,1-3H3,(H,24,30)(H,25,31)(H,26,28)
InChIKeyYBHDBOPQQBJCQN-UHFFFAOYSA-N
MW462.55 g/mol
LogP0.78
Rot. Bonds12

About 2-methylpropyl 2-[1-[2-[4-(3-methoxypropylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate

2-methylpropyl 2-[1-[2-[4-(3-methoxypropylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 54824922) has the molecular formula C23H34N4O6 and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-methylpropyl 2-[1-[2-[4-(3-methoxypropylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[1-[2-[4-(3-methoxypropylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
PubChem CID54824922
Molecular FormulaC23H34N4O6
Molecular Weight462.55 g/mol
Exact Mass462.25
IUPAC Name2-methylpropyl 2-[1-[2-[4-(3-methoxypropylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
SMILESCOCCCNC(=O)c1ccc(NC(=O)CN2CCNC(=O)C2CC(=O)OCC(C)C)cc1
InChIInChI=1S/C23H34N4O6/c1-16(2)15-33-21(29)13-19-23(31)25-10-11-27(19)14-20(28)26-18-7-5-17(6-8-18)22(30)24-9-4-12-32-3/h5-8,16,19H,4,9-15H2,1-3H3,(H,24,30)(H,25,31)(H,26,28)
InChIKeyYBHDBOPQQBJCQN-UHFFFAOYSA-N
XLogP0.78
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methylpropyl 2-[1-[2-[4-(3-methoxypropylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate with MolForge

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Related Compounds

2-methylpropyl 2-[1-[2-[4-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54824984
methyl 4-[[2-[2-[2-(2-methylpropoxy)-2-oxoethyl]-3-oxopiperazin-1-yl]acetyl]amino]benzoate
CID 54822665
2-methylpropyl 2-[3-oxo-1-[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]piperazin-2-yl]acetate
CID 54822312
propyl 2-[1-[2-[3-(3-methoxypropylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819699
2-methylpropyl 2-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822241
butyl 2-[1-[2-[4-(2-methoxyethoxy)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54823089
2-methylpropyl 2-[1-[2-(3-acetamidoanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822571
butyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822729
2-methylpropyl 2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822534
butyl 2-[1-[2-(4-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822905
2-methylpropyl 2-[1-[2-[3-(cyclohexylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822442
propyl 2-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819756

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[1-[2-[4-(3-methoxypropylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 2-methylpropyl 2-[1-[2-[4-(3-methoxypropylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate (CID 54824922) is 2-methylpropyl 2-[1-[2-[4-(3-methoxypropylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-methylpropyl 2-[1-[2-[4-(3-methoxypropylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 2-methylpropyl 2-[1-[2-[4-(3-methoxypropylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate is COCCCNC(=O)c1ccc(NC(=O)CN2CCNC(=O)C2CC(=O)OCC(C)C)cc1.
What is the InChIKey of 2-methylpropyl 2-[1-[2-[4-(3-methoxypropylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is YBHDBOPQQBJCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O6/c1-16(2)15-33-21(29)13-19-23(31)25-10-11-27(19)14-20(28)26-18-7-5-17(6-8-18)22(30)24-9-4-12-32-3/h5-8,16,19H,4,9-15H2,1-3H3,(H,24,30)(H,25,31)(H,26,28).
What are the key properties of 2-methylpropyl 2-[1-[2-[4-(3-methoxypropylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
2-methylpropyl 2-[1-[2-[4-(3-methoxypropylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 462.55 g/mol, XLogP of 0.78, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[1-[2-[4-(3-methoxypropylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 54824922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).