4-[(3S)-3-acetamidopyrrolidin-1-yl]-N-(5-amino-2-phenylphenyl)benzamide

C25H26N4O2 — CID 174677274

IUPAC4-[(3S)-3-acetamidopyrrolidin-1-yl]-N-(5-amino-2-phenylphenyl)benzamide
SMILESCC(=O)N[C@H]1CCN(c2ccc(C(=O)Nc3cc(N)ccc3-c3ccccc3)cc2)C1
InChIInChI=1S/C25H26N4O2/c1-17(30)27-21-13-14-29(16-21)22-10-7-19(8-11-22)25(31)28-24-15-20(26)9-12-23(24)18-5-3-2-4-6-18/h2-12,15,21H,13-14,16,26H2,1H3,(H,27,30)(H,28,31)/t21-/m0/s1
InChIKeySEROSNDUNUJCEG-NRFANRHFSA-N
MW414.51 g/mol
LogP3.90
Rot. Bonds5

About 4-[(3S)-3-acetamidopyrrolidin-1-yl]-N-(5-amino-2-phenylphenyl)benzamide

4-[(3S)-3-acetamidopyrrolidin-1-yl]-N-(5-amino-2-phenylphenyl)benzamide (PubChem CID 174677274) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 4-[(3S)-3-acetamidopyrrolidin-1-yl]-N-(5-amino-2-phenylphenyl)benzamide.

Molecular Properties

Compound Name4-[(3S)-3-acetamidopyrrolidin-1-yl]-N-(5-amino-2-phenylphenyl)benzamide
PubChem CID174677274
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name4-[(3S)-3-acetamidopyrrolidin-1-yl]-N-(5-amino-2-phenylphenyl)benzamide
SMILESCC(=O)N[C@H]1CCN(c2ccc(C(=O)Nc3cc(N)ccc3-c3ccccc3)cc2)C1
InChIInChI=1S/C25H26N4O2/c1-17(30)27-21-13-14-29(16-21)22-10-7-19(8-11-22)25(31)28-24-15-20(26)9-12-23(24)18-5-3-2-4-6-18/h2-12,15,21H,13-14,16,26H2,1H3,(H,27,30)(H,28,31)/t21-/m0/s1
InChIKeySEROSNDUNUJCEG-NRFANRHFSA-N
XLogP3.90
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.90
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

N-(5-amino-2-phenylphenyl)-4-[(3S)-3-[[2-(dimethylamino)acetyl]amino]pyrrolidin-1-yl]benzamide
CID 174689348
N-(5-amino-2-phenylphenyl)-4-[(3R)-3-aminopyrrolidin-1-yl]benzamide
CID 174590628
N-(5-amino-2-phenylphenyl)-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]benzamide
CID 174689316
N-[1-(4-aminophenyl)pyrrolidin-3-yl]acetamide;dihydrochloride
CID 21087634
N-(5-amino-2-phenylphenyl)-4-(hydroxymethyl)benzamide
CID 174575864
N-(2-amino-5-phenylphenyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]benzamide
CID 59737305
N-(2-amino-5-phenylphenyl)-4-[(3R)-3-aminopyrrolidin-1-yl]benzamide
CID 59737562
N-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]morpholine-4-carboxamide
CID 25071026
2-(3-acetamidopyrrolidin-1-yl)-5-aminobenzoic acid
CID 113402594
N-[2-methyl-5-[(1-phenylpyrrolidin-3-yl)carbamoyl]phenyl]furan-3-carboxamide
CID 172663724
N-(1-phenylpiperidin-4-yl)acetamide;hydrochloride
CID 155657873
N-[1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]acetamide
CID 138534083

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-acetamidopyrrolidin-1-yl]-N-(5-amino-2-phenylphenyl)benzamide?
The IUPAC name of 4-[(3S)-3-acetamidopyrrolidin-1-yl]-N-(5-amino-2-phenylphenyl)benzamide (CID 174677274) is 4-[(3S)-3-acetamidopyrrolidin-1-yl]-N-(5-amino-2-phenylphenyl)benzamide.
What is the SMILES notation for 4-[(3S)-3-acetamidopyrrolidin-1-yl]-N-(5-amino-2-phenylphenyl)benzamide?
The canonical SMILES for 4-[(3S)-3-acetamidopyrrolidin-1-yl]-N-(5-amino-2-phenylphenyl)benzamide is CC(=O)N[C@H]1CCN(c2ccc(C(=O)Nc3cc(N)ccc3-c3ccccc3)cc2)C1.
What is the InChIKey of 4-[(3S)-3-acetamidopyrrolidin-1-yl]-N-(5-amino-2-phenylphenyl)benzamide?
The InChIKey is SEROSNDUNUJCEG-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-17(30)27-21-13-14-29(16-21)22-10-7-19(8-11-22)25(31)28-24-15-20(26)9-12-23(24)18-5-3-2-4-6-18/h2-12,15,21H,13-14,16,26H2,1H3,(H,27,30)(H,28,31)/t21-/m0/s1.
What are the key properties of 4-[(3S)-3-acetamidopyrrolidin-1-yl]-N-(5-amino-2-phenylphenyl)benzamide?
4-[(3S)-3-acetamidopyrrolidin-1-yl]-N-(5-amino-2-phenylphenyl)benzamide has a molecular weight of 414.51 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-acetamidopyrrolidin-1-yl]-N-(5-amino-2-phenylphenyl)benzamide is sourced from PubChem (CID 174677274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).