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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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).