N-[4-(cyclopropylcarbamoylamino)phenyl]-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanamide

C21H18Cl2N4O4 — CID 55877600

IUPACN-[4-(cyclopropylcarbamoylamino)phenyl]-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCC(C(=O)Nc1ccc(NC(=O)NC2CC2)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C21H18Cl2N4O4/c1-10(27-19(29)14-8-16(22)17(23)9-15(14)20(27)30)18(28)24-11-2-4-12(5-3-11)25-21(31)26-13-6-7-13/h2-5,8-10,13H,6-7H2,1H3,(H,24,28)(H2,25,26,31)
InChIKeyMLJPLXWLTGDREK-UHFFFAOYSA-N
MW461.31 g/mol
LogP3.90
Rot. Bonds5

About N-[4-(cyclopropylcarbamoylamino)phenyl]-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanamide

N-[4-(cyclopropylcarbamoylamino)phenyl]-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 55877600) has the molecular formula C21H18Cl2N4O4 and a molecular weight of 461.31 g/mol. Its IUPAC name is N-[4-(cyclopropylcarbamoylamino)phenyl]-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[4-(cyclopropylcarbamoylamino)phenyl]-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID55877600
Molecular FormulaC21H18Cl2N4O4
Molecular Weight461.31 g/mol
Exact Mass460.07
IUPAC NameN-[4-(cyclopropylcarbamoylamino)phenyl]-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCC(C(=O)Nc1ccc(NC(=O)NC2CC2)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C21H18Cl2N4O4/c1-10(27-19(29)14-8-16(22)17(23)9-15(14)20(27)30)18(28)24-11-2-4-12(5-3-11)25-21(31)26-13-6-7-13/h2-5,8-10,13H,6-7H2,1H3,(H,24,28)(H2,25,26,31)
InChIKeyMLJPLXWLTGDREK-UHFFFAOYSA-N
XLogP3.90
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-cyclohexyl-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanamide
CID 7610446
(2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(3,5-dimethylphenyl)propanamide
CID 7611305
(2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]propanamide
CID 55942671
1-cyclohexyl-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
CID 108872072
2-(5-amino-1,3-dioxoisoindol-2-yl)-N-cyclopropylpropanamide
CID 115579378
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 680388
N-(cyclohexylmethyl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanamide
CID 42989877
1-(3-chloro-4-methylphenyl)-3-cyclopropylurea
CID 6469220
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 767136
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)propanamide
CID 51140735
N-(4-acetamido-3-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 46696526
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[3-(oxolan-2-ylmethoxy)phenyl]propanamide
CID 43056010

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclopropylcarbamoylamino)phenyl]-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-[4-(cyclopropylcarbamoylamino)phenyl]-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanamide (CID 55877600) is N-[4-(cyclopropylcarbamoylamino)phenyl]-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-[4-(cyclopropylcarbamoylamino)phenyl]-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-[4-(cyclopropylcarbamoylamino)phenyl]-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanamide is CC(C(=O)Nc1ccc(NC(=O)NC2CC2)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O.
What is the InChIKey of N-[4-(cyclopropylcarbamoylamino)phenyl]-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is MLJPLXWLTGDREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O4/c1-10(27-19(29)14-8-16(22)17(23)9-15(14)20(27)30)18(28)24-11-2-4-12(5-3-11)25-21(31)26-13-6-7-13/h2-5,8-10,13H,6-7H2,1H3,(H,24,28)(H2,25,26,31).
What are the key properties of N-[4-(cyclopropylcarbamoylamino)phenyl]-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanamide?
N-[4-(cyclopropylcarbamoylamino)phenyl]-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 461.31 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclopropylcarbamoylamino)phenyl]-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 55877600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).