2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide

C21H28N4O2 — CID 72893791

IUPAC2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCOc1ccc([C@@H]2CN(CC(=O)NCc3ccccn3)C[C@H]2N(C)C)cc1
InChIInChI=1S/C21H28N4O2/c1-24(2)20-14-25(13-19(20)16-7-9-18(27-3)10-8-16)15-21(26)23-12-17-6-4-5-11-22-17/h4-11,19-20H,12-15H2,1-3H3,(H,23,26)/t19-,20+/m0/s1
InChIKeyTWWNOGBMYNBOAY-VQTJNVASSA-N
MW368.48 g/mol
LogP1.74
Rot. Bonds7

About 2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide

2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 72893791) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID72893791
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCOc1ccc([C@@H]2CN(CC(=O)NCc3ccccn3)C[C@H]2N(C)C)cc1
InChIInChI=1S/C21H28N4O2/c1-24(2)20-14-25(13-19(20)16-7-9-18(27-3)10-8-16)15-21(26)23-12-17-6-4-5-11-22-17/h4-11,19-20H,12-15H2,1-3H3,(H,23,26)/t19-,20+/m0/s1
InChIKeyTWWNOGBMYNBOAY-VQTJNVASSA-N
XLogP1.74
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 34727834
1-(4-fluorobenzoyl)-4-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 42680250
(3S,4S)-1-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 72870323
3-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)propanamide
CID 898315
2-[2-(4-methoxyphenoxy)ethylamino]-N-(pyridin-2-ylmethyl)acetamide
CID 108999224
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 120762151
(3S)-3-(4-methoxyphenyl)-3-phenyl-N-(pyridin-2-ylmethyl)propanamide
CID 26404777
2-(3-methylpiperidin-1-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 108999232
2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 72894294
2-(4-aminopiperidin-1-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 79333901
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide
CID 36714567
2-(6-hydroxy-4-propyl-1,4-diazepan-1-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 74242130

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide (CID 72893791) is 2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide is COc1ccc([C@@H]2CN(CC(=O)NCc3ccccn3)C[C@H]2N(C)C)cc1.
What is the InChIKey of 2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is TWWNOGBMYNBOAY-VQTJNVASSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-24(2)20-14-25(13-19(20)16-7-9-18(27-3)10-8-16)15-21(26)23-12-17-6-4-5-11-22-17/h4-11,19-20H,12-15H2,1-3H3,(H,23,26)/t19-,20+/m0/s1.
What are the key properties of 2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide?
2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 368.48 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 72893791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).