[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate

C18H20ClN3O3 — CID 17393416

IUPAC[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
SMILESCc1cc(N2CCCC2)ccc1NC(=O)COC(=O)c1cc(Cl)c[nH]1
InChIInChI=1S/C18H20ClN3O3/c1-12-8-14(22-6-2-3-7-22)4-5-15(12)21-17(23)11-25-18(24)16-9-13(19)10-20-16/h4-5,8-10,20H,2-3,6-7,11H2,1H3,(H,21,23)
InChIKeyUUHOYHZADJLULS-UHFFFAOYSA-N
MW361.83 g/mol
LogP3.37
Rot. Bonds5

About [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate

[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate (PubChem CID 17393416) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
PubChem CID17393416
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Name[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
SMILESCc1cc(N2CCCC2)ccc1NC(=O)COC(=O)c1cc(Cl)c[nH]1
InChIInChI=1S/C18H20ClN3O3/c1-12-8-14(22-6-2-3-7-22)4-5-15(12)21-17(23)11-25-18(24)16-9-13(19)10-20-16/h4-5,8-10,20H,2-3,6-7,11H2,1H3,(H,21,23)
InChIKeyUUHOYHZADJLULS-UHFFFAOYSA-N
XLogP3.37
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 27928519
4-chloro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide
CID 18127990
2-(2-aminoethoxy)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 79473039
[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 27891782
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 18122861
4-(2-methyl-4-pyrrolidin-1-ylanilino)-4-oxobutanoic acid
CID 60662781
2-(4-fluorophenyl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 26070733
2-(4-methylphenyl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 16563389
[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 46610638
2-(4-hydroxypiperidin-1-yl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 39983128
5-amino-4-methyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)pentanamide
CID 82013453
[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 34525950

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate (CID 17393416) is [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate is Cc1cc(N2CCCC2)ccc1NC(=O)COC(=O)c1cc(Cl)c[nH]1.
What is the InChIKey of [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate?
The InChIKey is UUHOYHZADJLULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-12-8-14(22-6-2-3-7-22)4-5-15(12)21-17(23)11-25-18(24)16-9-13(19)10-20-16/h4-5,8-10,20H,2-3,6-7,11H2,1H3,(H,21,23).
What are the key properties of [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate?
[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate has a molecular weight of 361.83 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 17393416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).