4-[amino-[1-(2-ethyl-2-phenylbutanoyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide

C29H34N4O2 — CID 67535709

IUPAC4-[amino-[1-(2-ethyl-2-phenylbutanoyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
SMILESCCC(CC)(C(=O)N1CCCC1C(N)c1ccc(C(=O)Nc2ccncc2)cc1)c1ccccc1
InChIInChI=1S/C29H34N4O2/c1-3-29(4-2,23-9-6-5-7-10-23)28(35)33-20-8-11-25(33)26(30)21-12-14-22(15-13-21)27(34)32-24-16-18-31-19-17-24/h5-7,9-10,12-19,25-26H,3-4,8,11,20,30H2,1-2H3,(H,31,32,34)
InChIKeyICEQIOFDLXXPGD-UHFFFAOYSA-N
MW470.62 g/mol
LogP5.08
Rot. Bonds8

About 4-[amino-[1-(2-ethyl-2-phenylbutanoyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide

4-[amino-[1-(2-ethyl-2-phenylbutanoyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide (PubChem CID 67535709) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 4-[amino-[1-(2-ethyl-2-phenylbutanoyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name4-[amino-[1-(2-ethyl-2-phenylbutanoyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
PubChem CID67535709
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC Name4-[amino-[1-(2-ethyl-2-phenylbutanoyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
SMILESCCC(CC)(C(=O)N1CCCC1C(N)c1ccc(C(=O)Nc2ccncc2)cc1)c1ccccc1
InChIInChI=1S/C29H34N4O2/c1-3-29(4-2,23-9-6-5-7-10-23)28(35)33-20-8-11-25(33)26(30)21-12-14-22(15-13-21)27(34)32-24-16-18-31-19-17-24/h5-7,9-10,12-19,25-26H,3-4,8,11,20,30H2,1-2H3,(H,31,32,34)
InChIKeyICEQIOFDLXXPGD-UHFFFAOYSA-N
XLogP5.08
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[amino-[1-(2-cyclohexyl-2-phenylacetyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
CID 67537013
4-[amino-[1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
CID 67537559
4-[amino-[1-[2-(2,4-difluorophenyl)-2-methylpropanoyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
CID 67538695
4-[amino-[1-(3-oxo-1,2-dihydroindene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
CID 67536728
4-[amino-[1-(3,4-dihydro-2H-chromene-4-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
CID 67537341
4-[amino-[1-[2-(2,3-difluorophenyl)acetyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
CID 67537184
4-[amino-[1-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
CID 67538294
4-[(S)-amino-[1-(2,3-dihydro-1H-inden-1-ylmethyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
CID 71220544
4-[amino(cyclopropyl)methyl]-N-pyridin-4-ylbenzamide
CID 11149812
4-[amino-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
CID 59419418
4-(1-amino-2-anilino-2-oxoethyl)-N-pyridin-4-ylbenzamide
CID 15982114
4-[1-amino-2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-N-pyridin-4-ylbenzamide
CID 15982627

Frequently Asked Questions

What is the IUPAC name of 4-[amino-[1-(2-ethyl-2-phenylbutanoyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide?
The IUPAC name of 4-[amino-[1-(2-ethyl-2-phenylbutanoyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide (CID 67535709) is 4-[amino-[1-(2-ethyl-2-phenylbutanoyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide.
What is the SMILES notation for 4-[amino-[1-(2-ethyl-2-phenylbutanoyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide?
The canonical SMILES for 4-[amino-[1-(2-ethyl-2-phenylbutanoyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide is CCC(CC)(C(=O)N1CCCC1C(N)c1ccc(C(=O)Nc2ccncc2)cc1)c1ccccc1.
What is the InChIKey of 4-[amino-[1-(2-ethyl-2-phenylbutanoyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide?
The InChIKey is ICEQIOFDLXXPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2/c1-3-29(4-2,23-9-6-5-7-10-23)28(35)33-20-8-11-25(33)26(30)21-12-14-22(15-13-21)27(34)32-24-16-18-31-19-17-24/h5-7,9-10,12-19,25-26H,3-4,8,11,20,30H2,1-2H3,(H,31,32,34).
What are the key properties of 4-[amino-[1-(2-ethyl-2-phenylbutanoyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide?
4-[amino-[1-(2-ethyl-2-phenylbutanoyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide has a molecular weight of 470.62 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[1-(2-ethyl-2-phenylbutanoyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 67535709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).