3-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-benzyl-N-ethylpropanamide

C24H31N3O2 — CID 113131962

IUPAC3-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-benzyl-N-ethylpropanamide
SMILESCCN(Cc1ccccc1)C(=O)CCN(C(C)=O)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C24H31N3O2/c1-3-25(19-21-9-5-4-6-10-21)24(29)15-18-27(20(2)28)23-13-11-22(12-14-23)26-16-7-8-17-26/h4-6,9-14H,3,7-8,15-19H2,1-2H3
InChIKeyTUJZHTCQGCMJJY-UHFFFAOYSA-N
MW393.53 g/mol
LogP4.08
Rot. Bonds8

About 3-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-benzyl-N-ethylpropanamide

3-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-benzyl-N-ethylpropanamide (PubChem CID 113131962) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 3-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-benzyl-N-ethylpropanamide.

Molecular Properties

Compound Name3-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-benzyl-N-ethylpropanamide
PubChem CID113131962
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name3-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-benzyl-N-ethylpropanamide
SMILESCCN(Cc1ccccc1)C(=O)CCN(C(C)=O)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C24H31N3O2/c1-3-25(19-21-9-5-4-6-10-21)24(29)15-18-27(20(2)28)23-13-11-22(12-14-23)26-16-7-8-17-26/h4-6,9-14H,3,7-8,15-19H2,1-2H3
InChIKeyTUJZHTCQGCMJJY-UHFFFAOYSA-N
XLogP4.08
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(N-acetyl-4-methylanilino)-N-benzyl-N-ethylpropanamide
CID 113123957
3-(N-acetyl-4-pyrrolidin-1-ylanilino)propanoic acid
CID 82320452
3-(N-acetyl-4-piperidin-1-ylanilino)-N-benzylpropanamide
CID 113132055
2-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-ethyl-N-phenylacetamide
CID 113177031
3-(N-acetyl-2-chloroanilino)-N-benzyl-N-ethylpropanamide
CID 113127046
3-[acetyl(benzyl)amino]-N,N-diethylpropanamide
CID 113118249
N-benzyl-3-(N,3-diacetylanilino)-N-ethylpropanamide
CID 113130656
3-(N-acetyl-2-ethylanilino)-N-benzyl-N-ethylpropanamide
CID 113125190
N'-benzyl-N'-ethyl-N-(4-piperidin-1-ylphenyl)propanediamide
CID 108947396
N-benzyl-N-ethyl-3-(4-phenylpiperazin-1-yl)propanamide
CID 109022884
3-(N-acetyl-3-cyanoanilino)-N-benzyl-N-ethylpropanamide
CID 113134868
methyl 2-[acetyl-[3-[benzyl(ethyl)amino]-3-oxopropyl]amino]benzoate
CID 113131236

Frequently Asked Questions

What is the IUPAC name of 3-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-benzyl-N-ethylpropanamide?
The IUPAC name of 3-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-benzyl-N-ethylpropanamide (CID 113131962) is 3-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-benzyl-N-ethylpropanamide.
What is the SMILES notation for 3-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-benzyl-N-ethylpropanamide?
The canonical SMILES for 3-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-benzyl-N-ethylpropanamide is CCN(Cc1ccccc1)C(=O)CCN(C(C)=O)c1ccc(N2CCCC2)cc1.
What is the InChIKey of 3-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-benzyl-N-ethylpropanamide?
The InChIKey is TUJZHTCQGCMJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-3-25(19-21-9-5-4-6-10-21)24(29)15-18-27(20(2)28)23-13-11-22(12-14-23)26-16-7-8-17-26/h4-6,9-14H,3,7-8,15-19H2,1-2H3.
What are the key properties of 3-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-benzyl-N-ethylpropanamide?
3-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-benzyl-N-ethylpropanamide has a molecular weight of 393.53 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-benzyl-N-ethylpropanamide is sourced from PubChem (CID 113131962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).