N-(2-chloro-4-methylphenyl)-3-[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]propanamide

C18H20ClN3O3 — CID 46271676

IUPACN-(2-chloro-4-methylphenyl)-3-[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]propanamide
SMILESCc1ccc(NC(=O)CCNc2c(N3CCCC3)c(=O)c2=O)c(Cl)c1
InChIInChI=1S/C18H20ClN3O3/c1-11-4-5-13(12(19)10-11)21-14(23)6-7-20-15-16(18(25)17(15)24)22-8-2-3-9-22/h4-5,10,20H,2-3,6-9H2,1H3,(H,21,23)
InChIKeyKASFCNWQACUVEZ-UHFFFAOYSA-N
MW361.83 g/mol
LogP2.29
Rot. Bonds6

About N-(2-chloro-4-methylphenyl)-3-[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]propanamide

N-(2-chloro-4-methylphenyl)-3-[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]propanamide (PubChem CID 46271676) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-3-[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]propanamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-3-[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]propanamide
PubChem CID46271676
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC NameN-(2-chloro-4-methylphenyl)-3-[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]propanamide
SMILESCc1ccc(NC(=O)CCNc2c(N3CCCC3)c(=O)c2=O)c(Cl)c1
InChIInChI=1S/C18H20ClN3O3/c1-11-4-5-13(12(19)10-11)21-14(23)6-7-20-15-16(18(25)17(15)24)22-8-2-3-9-22/h4-5,10,20H,2-3,6-9H2,1H3,(H,21,23)
InChIKeyKASFCNWQACUVEZ-UHFFFAOYSA-N
XLogP2.29
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]-N-(2-fluorophenyl)propanamide
CID 46271658
3-(2-chloro-4,6-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 109038932
3-[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]-N-(4-methoxyphenyl)propanamide
CID 46271642
3-[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]-N-(3-methoxyphenyl)propanamide
CID 46271641
ethyl 4-[3-[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]propanoylamino]benzoate
CID 3245730
N-(2-chloro-4-methylphenyl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 8688693
N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]pyrrolidine-2-carboxamide
CID 119317102
N-(2-chlorophenyl)-3-(2,5-dimethylanilino)propanamide
CID 109035349
N-(2-chlorophenyl)-3-(4-pyrrolidin-1-ylanilino)propanamide
CID 109037829
ethyl N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]carbamate
CID 47064936
N-(2-chloro-4-methylphenyl)azocane-1-carboxamide
CID 17180409
N-(2-chloro-4-methylphenyl)-2-(2,5-dimethylanilino)acetamide
CID 9079630

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-3-[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]propanamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-3-[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]propanamide (CID 46271676) is N-(2-chloro-4-methylphenyl)-3-[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]propanamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-3-[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]propanamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-3-[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]propanamide is Cc1ccc(NC(=O)CCNc2c(N3CCCC3)c(=O)c2=O)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-3-[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]propanamide?
The InChIKey is KASFCNWQACUVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-11-4-5-13(12(19)10-11)21-14(23)6-7-20-15-16(18(25)17(15)24)22-8-2-3-9-22/h4-5,10,20H,2-3,6-9H2,1H3,(H,21,23).
What are the key properties of N-(2-chloro-4-methylphenyl)-3-[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]propanamide?
N-(2-chloro-4-methylphenyl)-3-[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]propanamide has a molecular weight of 361.83 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-3-[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]propanamide is sourced from PubChem (CID 46271676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).