4-[[3-(2-aminophenyl)propanoylamino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide

C23H30N4O2 — CID 120613089

IUPAC4-[[3-(2-aminophenyl)propanoylamino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESNc1ccccc1CCC(=O)NCc1ccc(C(=O)NCCN2CCCC2)cc1
InChIInChI=1S/C23H30N4O2/c24-21-6-2-1-5-19(21)11-12-22(28)26-17-18-7-9-20(10-8-18)23(29)25-13-16-27-14-3-4-15-27/h1-2,5-10H,3-4,11-17,24H2,(H,25,29)(H,26,28)
InChIKeyLDMKHYRIZKGPJW-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.34
Rot. Bonds9

About 4-[[3-(2-aminophenyl)propanoylamino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide

4-[[3-(2-aminophenyl)propanoylamino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 120613089) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-[[3-(2-aminophenyl)propanoylamino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-[[3-(2-aminophenyl)propanoylamino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID120613089
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name4-[[3-(2-aminophenyl)propanoylamino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESNc1ccccc1CCC(=O)NCc1ccc(C(=O)NCCN2CCCC2)cc1
InChIInChI=1S/C23H30N4O2/c24-21-6-2-1-5-19(21)11-12-22(28)26-17-18-7-9-20(10-8-18)23(29)25-13-16-27-14-3-4-15-27/h1-2,5-10H,3-4,11-17,24H2,(H,25,29)(H,26,28)
InChIKeyLDMKHYRIZKGPJW-UHFFFAOYSA-N
XLogP2.34
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminophenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 55097553
2-(2-aminophenyl)-N-[2-(azepan-1-yl)ethyl]acetamide
CID 61239604
3-(2-aminophenyl)-N-(3-piperidin-1-ylpropyl)propanamide
CID 107272754
4-[3-(2-aminophenyl)propanoylamino]-N-(2-morpholin-4-ylethyl)benzamide
CID 120612721
4-[(2-aminopropanoylamino)methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 119881976
3-(2-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide;dihydrochloride
CID 120612373
4-[[(2-amino-2-phenylpropanoyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 120596728
4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride
CID 119881981
4-amino-N-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]benzamide
CID 166390762
4-[(2-aminopentanoylamino)methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride
CID 119881963
4-[[(2-amino-2-methylpropanoyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride
CID 119881951
3-(2-aminophenyl)-N-(1H-pyrrol-3-ylmethyl)propanamide
CID 106384868

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-aminophenyl)propanoylamino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 4-[[3-(2-aminophenyl)propanoylamino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 120613089) is 4-[[3-(2-aminophenyl)propanoylamino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 4-[[3-(2-aminophenyl)propanoylamino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 4-[[3-(2-aminophenyl)propanoylamino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide is Nc1ccccc1CCC(=O)NCc1ccc(C(=O)NCCN2CCCC2)cc1.
What is the InChIKey of 4-[[3-(2-aminophenyl)propanoylamino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is LDMKHYRIZKGPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c24-21-6-2-1-5-19(21)11-12-22(28)26-17-18-7-9-20(10-8-18)23(29)25-13-16-27-14-3-4-15-27/h1-2,5-10H,3-4,11-17,24H2,(H,25,29)(H,26,28).
What are the key properties of 4-[[3-(2-aminophenyl)propanoylamino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
4-[[3-(2-aminophenyl)propanoylamino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 394.52 g/mol, XLogP of 2.34, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-aminophenyl)propanoylamino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 120613089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).