N-(2-adamantyl)-4-[(3R)-3-aminopyrrolidin-1-yl]benzamide

C21H29N3O — CID 59143693

IUPACN-(2-adamantyl)-4-[(3R)-3-aminopyrrolidin-1-yl]benzamide
SMILESN[C@@H]1CCN(c2ccc(C(=O)NC3C4CC5CC(C4)CC3C5)cc2)C1
InChIInChI=1S/C21H29N3O/c22-18-5-6-24(12-18)19-3-1-15(2-4-19)21(25)23-20-16-8-13-7-14(10-16)11-17(20)9-13/h1-4,13-14,16-18,20H,5-12,22H2,(H,23,25)/t13?,14?,16?,17?,18-,20?/m1/s1
InChIKeyAEXQQJHOEYBRGC-BFRPXFFUSA-N
MW339.48 g/mol
LogP2.78
Rot. Bonds3

About N-(2-adamantyl)-4-[(3R)-3-aminopyrrolidin-1-yl]benzamide

N-(2-adamantyl)-4-[(3R)-3-aminopyrrolidin-1-yl]benzamide (PubChem CID 59143693) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is N-(2-adamantyl)-4-[(3R)-3-aminopyrrolidin-1-yl]benzamide.

Molecular Properties

Compound NameN-(2-adamantyl)-4-[(3R)-3-aminopyrrolidin-1-yl]benzamide
PubChem CID59143693
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC NameN-(2-adamantyl)-4-[(3R)-3-aminopyrrolidin-1-yl]benzamide
SMILESN[C@@H]1CCN(c2ccc(C(=O)NC3C4CC5CC(C4)CC3C5)cc2)C1
InChIInChI=1S/C21H29N3O/c22-18-5-6-24(12-18)19-3-1-15(2-4-19)21(25)23-20-16-8-13-7-14(10-16)11-17(20)9-13/h1-4,13-14,16-18,20H,5-12,22H2,(H,23,25)/t13?,14?,16?,17?,18-,20?/m1/s1
InChIKeyAEXQQJHOEYBRGC-BFRPXFFUSA-N
XLogP2.78
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(Adamantan-1-yl)-4-aminobenzamide
CID 477705
4-((R)-(S)-8-Aza-bicyclo[3.2.1]oct-3-yl-phenyl-amino)-N,N-diethyl-benzamide
CID 9951665
2-(1-adamantyl)-N-[1-oxo-2-[[(2R)-pyrrolidin-2-yl]methyl]isoquinolin-5-yl]acetamide
CID 24894836
4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-N-(2-methylpropyl)benzamide
CID 154636919
1-(2-Adamantyl)-3-[4-(piperidine-1-carbonyl)phenyl]urea
CID 164621598
Phenylalanine derived inhibitor, 11
CID 23647702
(2S)-N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-methyl-2-[(3-methylphenyl)formamido]pentanamide
CID 23648349
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]benzamide
CID 11525733
N-cyclohexyl-4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]benzamide
CID 164611173
4-(2-adamantylcarbamoylamino)-N-(2-methylpropyl)benzamide
CID 164616237
4-(2-adamantylcarbamoylamino)-N-cyclohexylbenzamide
CID 164622515
4-(dimethylamino)-N-[[1-(dimethylamino)cyclohexyl]methyl]benzamide
CID 2108141

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-4-[(3R)-3-aminopyrrolidin-1-yl]benzamide?
The IUPAC name of N-(2-adamantyl)-4-[(3R)-3-aminopyrrolidin-1-yl]benzamide (CID 59143693) is N-(2-adamantyl)-4-[(3R)-3-aminopyrrolidin-1-yl]benzamide.
What is the SMILES notation for N-(2-adamantyl)-4-[(3R)-3-aminopyrrolidin-1-yl]benzamide?
The canonical SMILES for N-(2-adamantyl)-4-[(3R)-3-aminopyrrolidin-1-yl]benzamide is N[C@@H]1CCN(c2ccc(C(=O)NC3C4CC5CC(C4)CC3C5)cc2)C1.
What is the InChIKey of N-(2-adamantyl)-4-[(3R)-3-aminopyrrolidin-1-yl]benzamide?
The InChIKey is AEXQQJHOEYBRGC-BFRPXFFUSA-N. The full InChI is InChI=1S/C21H29N3O/c22-18-5-6-24(12-18)19-3-1-15(2-4-19)21(25)23-20-16-8-13-7-14(10-16)11-17(20)9-13/h1-4,13-14,16-18,20H,5-12,22H2,(H,23,25)/t13?,14?,16?,17?,18-,20?/m1/s1.
What are the key properties of N-(2-adamantyl)-4-[(3R)-3-aminopyrrolidin-1-yl]benzamide?
N-(2-adamantyl)-4-[(3R)-3-aminopyrrolidin-1-yl]benzamide has a molecular weight of 339.48 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-4-[(3R)-3-aminopyrrolidin-1-yl]benzamide is sourced from PubChem (CID 59143693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).