N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxybenzamide

C21H25N3O3 — CID 120742751

IUPACN-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C21H25N3O3/c1-27-18-9-7-16(8-10-18)21(26)23-12-20(25)24-13-17(11-22)19(14-24)15-5-3-2-4-6-15/h2-10,17,19H,11-14,22H2,1H3,(H,23,26)/t17-,19+/m1/s1
InChIKeyLLKPOTBMVYYXLX-MJGOQNOKSA-N
MW367.45 g/mol
LogP1.63
Rot. Bonds6

About N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxybenzamide

N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxybenzamide (PubChem CID 120742751) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxybenzamide
PubChem CID120742751
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC NameN-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C21H25N3O3/c1-27-18-9-7-16(8-10-18)21(26)23-12-20(25)24-13-17(11-22)19(14-24)15-5-3-2-4-6-15/h2-10,17,19H,11-14,22H2,1H3,(H,23,26)/t17-,19+/m1/s1
InChIKeyLLKPOTBMVYYXLX-MJGOQNOKSA-N
XLogP1.63
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
CID 120744939
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 120742100
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 120744936
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methoxyphenyl)butan-1-one
CID 120742355
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 120745411
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 120744894
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methoxyphenoxy)propan-1-one;hydrochloride
CID 120743235
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide;hydrochloride
CID 120745404
4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)benzamide
CID 120744562
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide
CID 120743530
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-6-(4-methoxyphenyl)hexan-1-one
CID 120745721
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]pyridine-2-carboxamide;dihydrochloride
CID 120742807

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxybenzamide (CID 120742751) is N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxybenzamide is COc1ccc(C(=O)NCC(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1.
What is the InChIKey of N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxybenzamide?
The InChIKey is LLKPOTBMVYYXLX-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-27-18-9-7-16(8-10-18)21(26)23-12-20(25)24-13-17(11-22)19(14-24)15-5-3-2-4-6-15/h2-10,17,19H,11-14,22H2,1H3,(H,23,26)/t17-,19+/m1/s1.
What are the key properties of N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxybenzamide?
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxybenzamide has a molecular weight of 367.45 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxybenzamide is sourced from PubChem (CID 120742751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).