methyl 2-[1-[2-(3-iodoanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate

C15H18IN3O4 — CID 46820582

IUPACmethyl 2-[1-[2-(3-iodoanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1CC(=O)Nc1cccc(I)c1
InChIInChI=1S/C15H18IN3O4/c1-23-14(21)8-12-15(22)17-5-6-19(12)9-13(20)18-11-4-2-3-10(16)7-11/h2-4,7,12H,5-6,8-9H2,1H3,(H,17,22)(H,18,20)
InChIKeyOETVIZBSDDQPAG-UHFFFAOYSA-N
MW431.23 g/mol
LogP0.59
Rot. Bonds5

About methyl 2-[1-[2-(3-iodoanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate

methyl 2-[1-[2-(3-iodoanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 46820582) has the molecular formula C15H18IN3O4 and a molecular weight of 431.23 g/mol. Its IUPAC name is methyl 2-[1-[2-(3-iodoanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-(3-iodoanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
PubChem CID46820582
Molecular FormulaC15H18IN3O4
Molecular Weight431.23 g/mol
Exact Mass431.03
IUPAC Namemethyl 2-[1-[2-(3-iodoanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1CC(=O)Nc1cccc(I)c1
InChIInChI=1S/C15H18IN3O4/c1-23-14(21)8-12-15(22)17-5-6-19(12)9-13(20)18-11-4-2-3-10(16)7-11/h2-4,7,12H,5-6,8-9H2,1H3,(H,17,22)(H,18,20)
InChIKeyOETVIZBSDDQPAG-UHFFFAOYSA-N
XLogP0.59
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.23
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2R)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8561434
methyl 2-[(2R)-1-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8562313
methyl 2-[(2R)-1-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8562422
methyl 2-[(2R)-1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8561002
propyl 2-[1-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819589
2-methylpropyl 2-[1-[2-(3-acetamidoanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822571
ethyl 4-[[2-[(2R)-2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]acetyl]amino]benzoate
CID 8561303
butyl 2-[1-[2-(3-chloroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822781
butyl 2-[1-[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54823094
methyl 2-[(2S)-1-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8560905
butyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822729
propyl 2-[1-[2-[3-(3-methoxypropylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819699

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-(3-iodoanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[1-[2-(3-iodoanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate (CID 46820582) is methyl 2-[1-[2-(3-iodoanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-[2-(3-iodoanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-[2-(3-iodoanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate is COC(=O)CC1C(=O)NCCN1CC(=O)Nc1cccc(I)c1.
What is the InChIKey of methyl 2-[1-[2-(3-iodoanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is OETVIZBSDDQPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18IN3O4/c1-23-14(21)8-12-15(22)17-5-6-19(12)9-13(20)18-11-4-2-3-10(16)7-11/h2-4,7,12H,5-6,8-9H2,1H3,(H,17,22)(H,18,20).
What are the key properties of methyl 2-[1-[2-(3-iodoanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
methyl 2-[1-[2-(3-iodoanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 431.23 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-(3-iodoanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 46820582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).