4-(3-acetamidopyrrolidin-1-yl)-N-[(5-hydroxy-2-adamantyl)methyl]benzamide

C24H33N3O3 — CID 91539621

IUPAC4-(3-acetamidopyrrolidin-1-yl)-N-[(5-hydroxy-2-adamantyl)methyl]benzamide
SMILESCC(=O)NC1CCN(c2ccc(C(=O)NCC3C4CC5CC3CC(O)(C5)C4)cc2)C1
InChIInChI=1S/C24H33N3O3/c1-15(28)26-20-6-7-27(14-20)21-4-2-17(3-5-21)23(29)25-13-22-18-8-16-9-19(22)12-24(30,10-16)11-18/h2-5,16,18-20,22,30H,6-14H2,1H3,(H,25,29)(H,26,28)
InChIKeyAYWQPQXAJMQYCF-UHFFFAOYSA-N
MW411.55 g/mol
LogP2.32
Rot. Bonds5

About 4-(3-acetamidopyrrolidin-1-yl)-N-[(5-hydroxy-2-adamantyl)methyl]benzamide

4-(3-acetamidopyrrolidin-1-yl)-N-[(5-hydroxy-2-adamantyl)methyl]benzamide (PubChem CID 91539621) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is 4-(3-acetamidopyrrolidin-1-yl)-N-[(5-hydroxy-2-adamantyl)methyl]benzamide.

Molecular Properties

Compound Name4-(3-acetamidopyrrolidin-1-yl)-N-[(5-hydroxy-2-adamantyl)methyl]benzamide
PubChem CID91539621
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name4-(3-acetamidopyrrolidin-1-yl)-N-[(5-hydroxy-2-adamantyl)methyl]benzamide
SMILESCC(=O)NC1CCN(c2ccc(C(=O)NCC3C4CC5CC3CC(O)(C5)C4)cc2)C1
InChIInChI=1S/C24H33N3O3/c1-15(28)26-20-6-7-27(14-20)21-4-2-17(3-5-21)23(29)25-13-22-18-8-16-9-19(22)12-24(30,10-16)11-18/h2-5,16,18-20,22,30H,6-14H2,1H3,(H,25,29)(H,26,28)
InChIKeyAYWQPQXAJMQYCF-UHFFFAOYSA-N
XLogP2.32
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-acetamidopyrrolidin-1-yl)-N-(1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl)-N-methylbenzamide
CID 71130542
N-[1-(4-aminophenyl)pyrrolidin-3-yl]acetamide;dihydrochloride
CID 21087634
N-[(3S)-1-[4-(diaminomethylideneamino)phenyl]pyrrolidin-3-yl]acetamide
CID 68687226
4-[(3S)-3-acetamidopyrrolidin-1-yl]-N-(5-amino-2-phenylphenyl)benzamide
CID 174677274
N-[1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]acetamide
CID 138534083
N-(5-hydroxy-2-adamantyl)-6-[(2R)-2-methyl-4-[4-(methylcarbamoyl)phenyl]piperazin-1-yl]pyridine-2-carboxamide
CID 54591293
4-(3-acetamidopyrrolidin-1-yl)-3-bromobenzoic acid
CID 114062309
6-chloro-N-[(3S)-1-[4-(4-tricyclo[5.3.1.03,9]undecanylcarbamoyl)phenyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 89299391
N-(2-adamantyl)-4-[(3R)-3-aminopyrrolidin-1-yl]benzamide
CID 59143693
4-[4-(adamantane-1-carbonylamino)piperidin-1-yl]benzoic acid
CID 57475024
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-methylbenzamide
CID 110640547
N-(1-phenylpiperidin-4-yl)acetamide;hydrochloride
CID 155657873

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetamidopyrrolidin-1-yl)-N-[(5-hydroxy-2-adamantyl)methyl]benzamide?
The IUPAC name of 4-(3-acetamidopyrrolidin-1-yl)-N-[(5-hydroxy-2-adamantyl)methyl]benzamide (CID 91539621) is 4-(3-acetamidopyrrolidin-1-yl)-N-[(5-hydroxy-2-adamantyl)methyl]benzamide.
What is the SMILES notation for 4-(3-acetamidopyrrolidin-1-yl)-N-[(5-hydroxy-2-adamantyl)methyl]benzamide?
The canonical SMILES for 4-(3-acetamidopyrrolidin-1-yl)-N-[(5-hydroxy-2-adamantyl)methyl]benzamide is CC(=O)NC1CCN(c2ccc(C(=O)NCC3C4CC5CC3CC(O)(C5)C4)cc2)C1.
What is the InChIKey of 4-(3-acetamidopyrrolidin-1-yl)-N-[(5-hydroxy-2-adamantyl)methyl]benzamide?
The InChIKey is AYWQPQXAJMQYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-15(28)26-20-6-7-27(14-20)21-4-2-17(3-5-21)23(29)25-13-22-18-8-16-9-19(22)12-24(30,10-16)11-18/h2-5,16,18-20,22,30H,6-14H2,1H3,(H,25,29)(H,26,28).
What are the key properties of 4-(3-acetamidopyrrolidin-1-yl)-N-[(5-hydroxy-2-adamantyl)methyl]benzamide?
4-(3-acetamidopyrrolidin-1-yl)-N-[(5-hydroxy-2-adamantyl)methyl]benzamide has a molecular weight of 411.55 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetamidopyrrolidin-1-yl)-N-[(5-hydroxy-2-adamantyl)methyl]benzamide is sourced from PubChem (CID 91539621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).