3-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-[(2-methylphenyl)methyl]propanamide

C23H29N3O2 — CID 113131951

IUPAC3-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-[(2-methylphenyl)methyl]propanamide
SMILESCC(=O)N(CCC(=O)NCc1ccccc1C)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C23H29N3O2/c1-18-7-3-4-8-20(18)17-24-23(28)13-16-26(19(2)27)22-11-9-21(10-12-22)25-14-5-6-15-25/h3-4,7-12H,5-6,13-17H2,1-2H3,(H,24,28)
InChIKeyBWBJJPSYAAVUDH-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.65
Rot. Bonds7

About 3-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-[(2-methylphenyl)methyl]propanamide

3-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-[(2-methylphenyl)methyl]propanamide (PubChem CID 113131951) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 3-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-[(2-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-[(2-methylphenyl)methyl]propanamide
PubChem CID113131951
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name3-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-[(2-methylphenyl)methyl]propanamide
SMILESCC(=O)N(CCC(=O)NCc1ccccc1C)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C23H29N3O2/c1-18-7-3-4-8-20(18)17-24-23(28)13-16-26(19(2)27)22-11-9-21(10-12-22)25-14-5-6-15-25/h3-4,7-12H,5-6,13-17H2,1-2H3,(H,24,28)
InChIKeyBWBJJPSYAAVUDH-UHFFFAOYSA-N
XLogP3.65
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
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

2-(N-acetyl-4-piperidin-1-ylanilino)-N-[(2-methylphenyl)methyl]acetamide
CID 113177110
3-(N-acetyl-4-piperidin-1-ylanilino)-N-benzylpropanamide
CID 113132055
3-(N-acetyl-2,6-dimethylanilino)-N-[(2-methylphenyl)methyl]propanamide
CID 113124832
3-(N-acetyl-4-pyrrolidin-1-ylanilino)propanoic acid
CID 82320452
3-(N-acetyl-3-chloro-4-fluoroanilino)-N-[(2-methylphenyl)methyl]propanamide
CID 113128131
3-(N-acetyl-4-piperidin-1-ylanilino)-N-(2-methoxyphenyl)propanamide
CID 113132097
3-(N-acetyl-2-ethyl-6-methylanilino)-N-[(2-chlorophenyl)methyl]propanamide
CID 113125531
N-[2-(N-acetyl-4-pyrrolidin-1-ylanilino)ethyl]propanamide
CID 113062300
3-(N-acetyl-2-ethylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 113125296
3-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-(4-propan-2-ylphenyl)propanamide
CID 113132001
3-[N-acetyl-4-(4-methylpiperidin-1-yl)anilino]-N-(furan-2-ylmethyl)propanamide
CID 113132124
3-[N-acetyl-4-(dimethylamino)anilino]-N-[(2-fluorophenyl)methyl]propanamide
CID 113131702

Frequently Asked Questions

What is the IUPAC name of 3-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-[(2-methylphenyl)methyl]propanamide?
The IUPAC name of 3-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-[(2-methylphenyl)methyl]propanamide (CID 113131951) is 3-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-[(2-methylphenyl)methyl]propanamide.
What is the SMILES notation for 3-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-[(2-methylphenyl)methyl]propanamide?
The canonical SMILES for 3-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-[(2-methylphenyl)methyl]propanamide is CC(=O)N(CCC(=O)NCc1ccccc1C)c1ccc(N2CCCC2)cc1.
What is the InChIKey of 3-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-[(2-methylphenyl)methyl]propanamide?
The InChIKey is BWBJJPSYAAVUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-18-7-3-4-8-20(18)17-24-23(28)13-16-26(19(2)27)22-11-9-21(10-12-22)25-14-5-6-15-25/h3-4,7-12H,5-6,13-17H2,1-2H3,(H,24,28).
What are the key properties of 3-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-[(2-methylphenyl)methyl]propanamide?
3-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-[(2-methylphenyl)methyl]propanamide has a molecular weight of 379.50 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 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-[(2-methylphenyl)methyl]propanamide is sourced from PubChem (CID 113131951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).