N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-4-(3-methoxyphenyl)benzamide

C24H17N3O4 — CID 142452691

IUPACN-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-4-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2ccc(C(=O)Nc3ccc4c(c3)C(=O)N(CC#N)C4=O)cc2)c1
InChIInChI=1S/C24H17N3O4/c1-31-19-4-2-3-17(13-19)15-5-7-16(8-6-15)22(28)26-18-9-10-20-21(14-18)24(30)27(12-11-25)23(20)29/h2-10,13-14H,12H2,1H3,(H,26,28)
InChIKeyKWXOBCBKXNEZAH-UHFFFAOYSA-N
MW411.42 g/mol
LogP3.73
Rot. Bonds5

About N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-4-(3-methoxyphenyl)benzamide

N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-4-(3-methoxyphenyl)benzamide (PubChem CID 142452691) has the molecular formula C24H17N3O4 and a molecular weight of 411.42 g/mol. Its IUPAC name is N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-4-(3-methoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-4-(3-methoxyphenyl)benzamide
PubChem CID142452691
Molecular FormulaC24H17N3O4
Molecular Weight411.42 g/mol
Exact Mass411.12
IUPAC NameN-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-4-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2ccc(C(=O)Nc3ccc4c(c3)C(=O)N(CC#N)C4=O)cc2)c1
InChIInChI=1S/C24H17N3O4/c1-31-19-4-2-3-17(13-19)15-5-7-16(8-6-15)22(28)26-18-9-10-20-21(14-18)24(30)27(12-11-25)23(20)29/h2-10,13-14H,12H2,1H3,(H,26,28)
InChIKeyKWXOBCBKXNEZAH-UHFFFAOYSA-N
XLogP3.73
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3-hydroxybenzamide
CID 142452714
N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3,5-dihydroxybenzamide
CID 142452732
3-methoxy-N-(3-phenylphenyl)benzamide
CID 798645
N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-2-nitrobenzamide
CID 135357517
3-methoxy-N-[2-[[4-(3-methoxyphenyl)benzoyl]amino]ethyl]benzamide
CID 134802561
N-[3-(cyanomethoxy)phenyl]-4-methoxybenzamide
CID 43369186
N-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]phenyl]-3-methoxybenzamide
CID 22779665
N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-4-(3-methoxyphenyl)benzamide
CID 18672554
N-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]phenyl]-3-methoxybenzamide
CID 19318801
3-benzamido-5-(3-methoxyphenyl)benzoic acid
CID 171782860
N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-phenoxybenzamide
CID 4194063
N-(3-methoxyphenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 30426218

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-4-(3-methoxyphenyl)benzamide?
The IUPAC name of N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-4-(3-methoxyphenyl)benzamide (CID 142452691) is N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-4-(3-methoxyphenyl)benzamide.
What is the SMILES notation for N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-4-(3-methoxyphenyl)benzamide?
The canonical SMILES for N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-4-(3-methoxyphenyl)benzamide is COc1cccc(-c2ccc(C(=O)Nc3ccc4c(c3)C(=O)N(CC#N)C4=O)cc2)c1.
What is the InChIKey of N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-4-(3-methoxyphenyl)benzamide?
The InChIKey is KWXOBCBKXNEZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O4/c1-31-19-4-2-3-17(13-19)15-5-7-16(8-6-15)22(28)26-18-9-10-20-21(14-18)24(30)27(12-11-25)23(20)29/h2-10,13-14H,12H2,1H3,(H,26,28).
What are the key properties of N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-4-(3-methoxyphenyl)benzamide?
N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-4-(3-methoxyphenyl)benzamide has a molecular weight of 411.42 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-4-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 142452691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).