N-[1-(3-chloro-4-methoxyphenyl)-2-oxo-2-[(2-oxoazetidin-3-yl)amino]ethyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide

C19H22ClN5O6 — CID 70579442

IUPACN-[1-(3-chloro-4-methoxyphenyl)-2-oxo-2-[(2-oxoazetidin-3-yl)amino]ethyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)NC(C(=O)NC2CNC2=O)c2ccc(OC)c(Cl)c2)C(=O)C1=O
InChIInChI=1S/C19H22ClN5O6/c1-3-24-6-7-25(18(29)17(24)28)19(30)23-14(16(27)22-12-9-21-15(12)26)10-4-5-13(31-2)11(20)8-10/h4-5,8,12,14H,3,6-7,9H2,1-2H3,(H,21,26)(H,22,27)(H,23,30)
InChIKeyNDYAMWDSKMTVDG-UHFFFAOYSA-N
MW451.87 g/mol
LogP-0.60
Rot. Bonds6

About N-[1-(3-chloro-4-methoxyphenyl)-2-oxo-2-[(2-oxoazetidin-3-yl)amino]ethyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide

N-[1-(3-chloro-4-methoxyphenyl)-2-oxo-2-[(2-oxoazetidin-3-yl)amino]ethyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide (PubChem CID 70579442) has the molecular formula C19H22ClN5O6 and a molecular weight of 451.87 g/mol. Its IUPAC name is N-[1-(3-chloro-4-methoxyphenyl)-2-oxo-2-[(2-oxoazetidin-3-yl)amino]ethyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chloro-4-methoxyphenyl)-2-oxo-2-[(2-oxoazetidin-3-yl)amino]ethyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide
PubChem CID70579442
Molecular FormulaC19H22ClN5O6
Molecular Weight451.87 g/mol
Exact Mass451.13
IUPAC NameN-[1-(3-chloro-4-methoxyphenyl)-2-oxo-2-[(2-oxoazetidin-3-yl)amino]ethyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)NC(C(=O)NC2CNC2=O)c2ccc(OC)c(Cl)c2)C(=O)C1=O
InChIInChI=1S/C19H22ClN5O6/c1-3-24-6-7-25(18(29)17(24)28)19(30)23-14(16(27)22-12-9-21-15(12)26)10-4-5-13(31-2)11(20)8-10/h4-5,8,12,14H,3,6-7,9H2,1-2H3,(H,21,26)(H,22,27)(H,23,30)
InChIKeyNDYAMWDSKMTVDG-UHFFFAOYSA-N
XLogP-0.60
TPSA137.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.87
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-methoxyphenyl)-2-oxo-2-[(2-oxoazetidin-3-yl)amino]ethyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide?
The IUPAC name of N-[1-(3-chloro-4-methoxyphenyl)-2-oxo-2-[(2-oxoazetidin-3-yl)amino]ethyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide (CID 70579442) is N-[1-(3-chloro-4-methoxyphenyl)-2-oxo-2-[(2-oxoazetidin-3-yl)amino]ethyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide.
What is the SMILES notation for N-[1-(3-chloro-4-methoxyphenyl)-2-oxo-2-[(2-oxoazetidin-3-yl)amino]ethyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide?
The canonical SMILES for N-[1-(3-chloro-4-methoxyphenyl)-2-oxo-2-[(2-oxoazetidin-3-yl)amino]ethyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide is CCN1CCN(C(=O)NC(C(=O)NC2CNC2=O)c2ccc(OC)c(Cl)c2)C(=O)C1=O.
What is the InChIKey of N-[1-(3-chloro-4-methoxyphenyl)-2-oxo-2-[(2-oxoazetidin-3-yl)amino]ethyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide?
The InChIKey is NDYAMWDSKMTVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O6/c1-3-24-6-7-25(18(29)17(24)28)19(30)23-14(16(27)22-12-9-21-15(12)26)10-4-5-13(31-2)11(20)8-10/h4-5,8,12,14H,3,6-7,9H2,1-2H3,(H,21,26)(H,22,27)(H,23,30).
What are the key properties of N-[1-(3-chloro-4-methoxyphenyl)-2-oxo-2-[(2-oxoazetidin-3-yl)amino]ethyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide?
N-[1-(3-chloro-4-methoxyphenyl)-2-oxo-2-[(2-oxoazetidin-3-yl)amino]ethyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide has a molecular weight of 451.87 g/mol, XLogP of -0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-methoxyphenyl)-2-oxo-2-[(2-oxoazetidin-3-yl)amino]ethyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide is sourced from PubChem (CID 70579442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).