N-[4-(benzylamino)-3-chlorophenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide

C24H20ClN3O2 — CID 47084897

IUPACN-[4-(benzylamino)-3-chlorophenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
SMILESC=C1c2ccccc2C(=O)N1CC(=O)Nc1ccc(NCc2ccccc2)c(Cl)c1
InChIInChI=1S/C24H20ClN3O2/c1-16-19-9-5-6-10-20(19)24(30)28(16)15-23(29)27-18-11-12-22(21(25)13-18)26-14-17-7-3-2-4-8-17/h2-13,26H,1,14-15H2,(H,27,29)
InChIKeyCTSCXFKHYZLWEU-UHFFFAOYSA-N
MW417.90 g/mol
LogP5.02
Rot. Bonds6

About N-[4-(benzylamino)-3-chlorophenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide

N-[4-(benzylamino)-3-chlorophenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide (PubChem CID 47084897) has the molecular formula C24H20ClN3O2 and a molecular weight of 417.90 g/mol. Its IUPAC name is N-[4-(benzylamino)-3-chlorophenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[4-(benzylamino)-3-chlorophenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
PubChem CID47084897
Molecular FormulaC24H20ClN3O2
Molecular Weight417.90 g/mol
Exact Mass417.12
IUPAC NameN-[4-(benzylamino)-3-chlorophenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
SMILESC=C1c2ccccc2C(=O)N1CC(=O)Nc1ccc(NCc2ccccc2)c(Cl)c1
InChIInChI=1S/C24H20ClN3O2/c1-16-19-9-5-6-10-20(19)24(30)28(16)15-23(29)27-18-11-12-22(21(25)13-18)26-14-17-7-3-2-4-8-17/h2-13,26H,1,14-15H2,(H,27,29)
InChIKeyCTSCXFKHYZLWEU-UHFFFAOYSA-N
XLogP5.02
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.90
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[5-(benzylamino)-3-pyridinyl]phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 170070351
2-(1-methylidene-3-oxoisoindol-2-yl)-N-(4-phenylphenyl)acetamide
CID 17419674
2-(1-methylidene-3-oxoisoindol-2-yl)-N-(4-phenylmethoxyphenyl)acetamide
CID 17492143
2-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-(2-phenylethylamino)phenyl]acetamide
CID 75455406
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 55710834
N-[(4-acetamidophenyl)methyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 18154251
N-(3-benzoyl-4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 4295908
N-[4-(ethylsulfonylamino)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 55960851
N-(2,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 884604
N-[4-[[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 55500795
N-[4-(difluoromethoxy)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 16592169
N-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 719174

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzylamino)-3-chlorophenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide?
The IUPAC name of N-[4-(benzylamino)-3-chlorophenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide (CID 47084897) is N-[4-(benzylamino)-3-chlorophenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-[4-(benzylamino)-3-chlorophenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide?
The canonical SMILES for N-[4-(benzylamino)-3-chlorophenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide is C=C1c2ccccc2C(=O)N1CC(=O)Nc1ccc(NCc2ccccc2)c(Cl)c1.
What is the InChIKey of N-[4-(benzylamino)-3-chlorophenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide?
The InChIKey is CTSCXFKHYZLWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O2/c1-16-19-9-5-6-10-20(19)24(30)28(16)15-23(29)27-18-11-12-22(21(25)13-18)26-14-17-7-3-2-4-8-17/h2-13,26H,1,14-15H2,(H,27,29).
What are the key properties of N-[4-(benzylamino)-3-chlorophenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide?
N-[4-(benzylamino)-3-chlorophenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide has a molecular weight of 417.90 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzylamino)-3-chlorophenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide is sourced from PubChem (CID 47084897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).