N-benzyl-3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzamide

C26H22ClN3O4 — CID 1407921

IUPACN-benzyl-3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzamide
SMILESCOc1ccc(N2C(=O)C(Cl)=C(Nc3cc(C(=O)NCc4ccccc4)ccc3C)C2=O)cc1
InChIInChI=1S/C26H22ClN3O4/c1-16-8-9-18(24(31)28-15-17-6-4-3-5-7-17)14-21(16)29-23-22(27)25(32)30(26(23)33)19-10-12-20(34-2)13-11-19/h3-14,29H,15H2,1-2H3,(H,28,31)
InChIKeyFUNRCUWUBGTWPF-UHFFFAOYSA-N
MW475.93 g/mol
LogP4.37
Rot. Bonds7

About N-benzyl-3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzamide

N-benzyl-3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzamide (PubChem CID 1407921) has the molecular formula C26H22ClN3O4 and a molecular weight of 475.93 g/mol. Its IUPAC name is N-benzyl-3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzamide.

Molecular Properties

Compound NameN-benzyl-3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzamide
PubChem CID1407921
Molecular FormulaC26H22ClN3O4
Molecular Weight475.93 g/mol
Exact Mass475.13
IUPAC NameN-benzyl-3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzamide
SMILESCOc1ccc(N2C(=O)C(Cl)=C(Nc3cc(C(=O)NCc4ccccc4)ccc3C)C2=O)cc1
InChIInChI=1S/C26H22ClN3O4/c1-16-8-9-18(24(31)28-15-17-6-4-3-5-7-17)14-21(16)29-23-22(27)25(32)30(26(23)33)19-10-12-20(34-2)13-11-19/h3-14,29H,15H2,1-2H3,(H,28,31)
InChIKeyFUNRCUWUBGTWPF-UHFFFAOYSA-N
XLogP4.37
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzoyl]amino]benzoate
CID 1407911
3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide
CID 1407894
3-chloro-1-(4-methoxyphenyl)-4-[2-methyl-5-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione
CID 1407871
3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methyl-N-(2-methylphenyl)benzamide
CID 1407541
3-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzamide
CID 1407772
3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(4-ethoxyphenyl)-4-methylbenzamide
CID 1407604
N-(5-chloro-2-methoxyphenyl)-3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzamide
CID 1407525
3-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-4-methyl-N-(2-phenylethyl)benzamide
CID 1407853
ethyl 3-[[3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzoyl]amino]benzoate
CID 1407533
N-benzyl-2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 19132955
3-(1,3-dioxoisoindol-2-yl)-N-[(4-methoxyphenyl)methyl]benzamide
CID 17171662
N-[(4-methoxyphenyl)methyl]-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 7959601

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzamide?
The IUPAC name of N-benzyl-3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzamide (CID 1407921) is N-benzyl-3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzamide.
What is the SMILES notation for N-benzyl-3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzamide?
The canonical SMILES for N-benzyl-3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzamide is COc1ccc(N2C(=O)C(Cl)=C(Nc3cc(C(=O)NCc4ccccc4)ccc3C)C2=O)cc1.
What is the InChIKey of N-benzyl-3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzamide?
The InChIKey is FUNRCUWUBGTWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O4/c1-16-8-9-18(24(31)28-15-17-6-4-3-5-7-17)14-21(16)29-23-22(27)25(32)30(26(23)33)19-10-12-20(34-2)13-11-19/h3-14,29H,15H2,1-2H3,(H,28,31).
What are the key properties of N-benzyl-3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzamide?
N-benzyl-3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzamide has a molecular weight of 475.93 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzamide is sourced from PubChem (CID 1407921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).