N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide

C22H22ClN3O5 — CID 108540184

IUPACN-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
SMILESCOc1ccc(Cl)cc1C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)N(C(C)C)C2=O
InChIInChI=1S/C22H22ClN3O5/c1-12(2)26-21(29)15-6-4-13(10-16(15)22(26)30)19(27)24-8-9-25-20(28)17-11-14(23)5-7-18(17)31-3/h4-7,10-12H,8-9H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyQLZQNPGKRZLSAT-UHFFFAOYSA-N
MW443.89 g/mol
LogP2.51
Rot. Bonds7

About N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide

N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide (PubChem CID 108540184) has the molecular formula C22H22ClN3O5 and a molecular weight of 443.89 g/mol. Its IUPAC name is N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
PubChem CID108540184
Molecular FormulaC22H22ClN3O5
Molecular Weight443.89 g/mol
Exact Mass443.12
IUPAC NameN-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
SMILESCOc1ccc(Cl)cc1C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)N(C(C)C)C2=O
InChIInChI=1S/C22H22ClN3O5/c1-12(2)26-21(29)15-6-4-13(10-16(15)22(26)30)19(27)24-8-9-25-20(28)17-11-14(23)5-7-18(17)31-3/h4-7,10-12H,8-9H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyQLZQNPGKRZLSAT-UHFFFAOYSA-N
XLogP2.51
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide with MolForge

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Related Compounds

N-[2-[(2-methoxybenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 108538038
N-(2-acetamidoethyl)-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 108571800
N-[2-[(2-methylbenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 108540227
5-chloro-2-methoxy-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62659575
5-chloro-N-[2-[(3,5-dihydroxybenzoyl)amino]ethyl]-2-methoxybenzamide
CID 108540887
5-chloro-2-methoxy-N-(3-methylbutyl)benzamide
CID 885064
N-[2-[(3-hydroxybenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 108540233
5-chloro-2-methoxy-N-[2-(2-methoxyethylamino)ethyl]benzamide
CID 82994768
phenyl N-[2-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]ethyl]carbamate
CID 108571775
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-propan-2-ylisoindole-5-carboxylate
CID 5095583
5-chloro-N-[2-(2,2-dimethylpropanoylamino)ethyl]-2-methoxybenzamide
CID 108540892
N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3H-benzimidazole-5-carboxamide
CID 108540850

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide?
The IUPAC name of N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide (CID 108540184) is N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide.
What is the SMILES notation for N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide?
The canonical SMILES for N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide is COc1ccc(Cl)cc1C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)N(C(C)C)C2=O.
What is the InChIKey of N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide?
The InChIKey is QLZQNPGKRZLSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O5/c1-12(2)26-21(29)15-6-4-13(10-16(15)22(26)30)19(27)24-8-9-25-20(28)17-11-14(23)5-7-18(17)31-3/h4-7,10-12H,8-9H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide?
N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide has a molecular weight of 443.89 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide is sourced from PubChem (CID 108540184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).