N-(3-chloro-4-methylphenyl)-5-(2,5-dioxopyrrol-1-yl)-2-morpholin-4-ylbenzamide

C22H20ClN3O4 — CID 1335691

IUPACN-(3-chloro-4-methylphenyl)-5-(2,5-dioxopyrrol-1-yl)-2-morpholin-4-ylbenzamide
SMILESCc1ccc(NC(=O)c2cc(N3C(=O)C=CC3=O)ccc2N2CCOCC2)cc1Cl
InChIInChI=1S/C22H20ClN3O4/c1-14-2-3-15(12-18(14)23)24-22(29)17-13-16(26-20(27)6-7-21(26)28)4-5-19(17)25-8-10-30-11-9-25/h2-7,12-13H,8-11H2,1H3,(H,24,29)
InChIKeyMFLBKFTVOYEZKX-UHFFFAOYSA-N
MW425.87 g/mol
LogP3.17
Rot. Bonds4

About N-(3-chloro-4-methylphenyl)-5-(2,5-dioxopyrrol-1-yl)-2-morpholin-4-ylbenzamide

N-(3-chloro-4-methylphenyl)-5-(2,5-dioxopyrrol-1-yl)-2-morpholin-4-ylbenzamide (PubChem CID 1335691) has the molecular formula C22H20ClN3O4 and a molecular weight of 425.87 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-5-(2,5-dioxopyrrol-1-yl)-2-morpholin-4-ylbenzamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-5-(2,5-dioxopyrrol-1-yl)-2-morpholin-4-ylbenzamide
PubChem CID1335691
Molecular FormulaC22H20ClN3O4
Molecular Weight425.87 g/mol
Exact Mass425.11
IUPAC NameN-(3-chloro-4-methylphenyl)-5-(2,5-dioxopyrrol-1-yl)-2-morpholin-4-ylbenzamide
SMILESCc1ccc(NC(=O)c2cc(N3C(=O)C=CC3=O)ccc2N2CCOCC2)cc1Cl
InChIInChI=1S/C22H20ClN3O4/c1-14-2-3-15(12-18(14)23)24-22(29)17-13-16(26-20(27)6-7-21(26)28)4-5-19(17)25-8-10-30-11-9-25/h2-7,12-13H,8-11H2,1H3,(H,24,29)
InChIKeyMFLBKFTVOYEZKX-UHFFFAOYSA-N
XLogP3.17
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-5-(2,5-dioxopyrrol-1-yl)-2-morpholin-4-ylbenzamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-5-(2,5-dioxopyrrol-1-yl)-2-morpholin-4-ylbenzamide (CID 1335691) is N-(3-chloro-4-methylphenyl)-5-(2,5-dioxopyrrol-1-yl)-2-morpholin-4-ylbenzamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-5-(2,5-dioxopyrrol-1-yl)-2-morpholin-4-ylbenzamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-5-(2,5-dioxopyrrol-1-yl)-2-morpholin-4-ylbenzamide is Cc1ccc(NC(=O)c2cc(N3C(=O)C=CC3=O)ccc2N2CCOCC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-5-(2,5-dioxopyrrol-1-yl)-2-morpholin-4-ylbenzamide?
The InChIKey is MFLBKFTVOYEZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4/c1-14-2-3-15(12-18(14)23)24-22(29)17-13-16(26-20(27)6-7-21(26)28)4-5-19(17)25-8-10-30-11-9-25/h2-7,12-13H,8-11H2,1H3,(H,24,29).
What are the key properties of N-(3-chloro-4-methylphenyl)-5-(2,5-dioxopyrrol-1-yl)-2-morpholin-4-ylbenzamide?
N-(3-chloro-4-methylphenyl)-5-(2,5-dioxopyrrol-1-yl)-2-morpholin-4-ylbenzamide has a molecular weight of 425.87 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-5-(2,5-dioxopyrrol-1-yl)-2-morpholin-4-ylbenzamide is sourced from PubChem (CID 1335691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).