2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[1-(1-benzofuran-2-yl)ethyl]propanamide

C24H29N3O2 — CID 120758820

IUPAC2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[1-(1-benzofuran-2-yl)ethyl]propanamide
SMILESCC(NC(=O)C(C)N1C[C@@H](CN)[C@H](c2ccccc2)C1)c1cc2ccccc2o1
InChIInChI=1S/C24H29N3O2/c1-16(23-12-19-10-6-7-11-22(19)29-23)26-24(28)17(2)27-14-20(13-25)21(15-27)18-8-4-3-5-9-18/h3-12,16-17,20-21H,13-15,25H2,1-2H3,(H,26,28)/t16?,17?,20-,21+/m1/s1
InChIKeyIUWMDEWNRVVENP-MZZRDLGESA-N
MW391.52 g/mol
LogP3.67
Rot. Bonds6

About 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[1-(1-benzofuran-2-yl)ethyl]propanamide

2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[1-(1-benzofuran-2-yl)ethyl]propanamide (PubChem CID 120758820) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[1-(1-benzofuran-2-yl)ethyl]propanamide.

Molecular Properties

Compound Name2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[1-(1-benzofuran-2-yl)ethyl]propanamide
PubChem CID120758820
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[1-(1-benzofuran-2-yl)ethyl]propanamide
SMILESCC(NC(=O)C(C)N1C[C@@H](CN)[C@H](c2ccccc2)C1)c1cc2ccccc2o1
InChIInChI=1S/C24H29N3O2/c1-16(23-12-19-10-6-7-11-22(19)29-23)26-24(28)17(2)27-14-20(13-25)21(15-27)18-8-4-3-5-9-18/h3-12,16-17,20-21H,13-15,25H2,1-2H3,(H,26,28)/t16?,17?,20-,21+/m1/s1
InChIKeyIUWMDEWNRVVENP-MZZRDLGESA-N
XLogP3.67
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-[1-(1-benzofuran-2-yl)ethylamino]-4-oxobutanoic acid
CID 64894336
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide;hydrochloride
CID 120759053
4-[4-[1-[1-(1-benzofuran-2-yl)ethylamino]-1-oxopropan-2-yl]piperazin-1-yl]benzamide
CID 86969710
(2S)-2-amino-N-[1-(1-benzofuran-2-yl)ethyl]propanamide;hydrochloride
CID 119272375
(2S)-2-amino-N-[1-(1-benzofuran-2-yl)ethyl]pentanamide
CID 107568604
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,5-difluorophenyl)propanamide
CID 120760107
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 120758830
1-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011259
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(1-benzofuran-2-yl)propan-1-one
CID 120744228
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N,N-diethylpropanamide;hydrochloride
CID 120758550
3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(1-benzofuran-2-yl)ethyl]propanamide
CID 42950327
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one
CID 120758563

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[1-(1-benzofuran-2-yl)ethyl]propanamide?
The IUPAC name of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[1-(1-benzofuran-2-yl)ethyl]propanamide (CID 120758820) is 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[1-(1-benzofuran-2-yl)ethyl]propanamide.
What is the SMILES notation for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[1-(1-benzofuran-2-yl)ethyl]propanamide?
The canonical SMILES for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[1-(1-benzofuran-2-yl)ethyl]propanamide is CC(NC(=O)C(C)N1C[C@@H](CN)[C@H](c2ccccc2)C1)c1cc2ccccc2o1.
What is the InChIKey of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[1-(1-benzofuran-2-yl)ethyl]propanamide?
The InChIKey is IUWMDEWNRVVENP-MZZRDLGESA-N. The full InChI is InChI=1S/C24H29N3O2/c1-16(23-12-19-10-6-7-11-22(19)29-23)26-24(28)17(2)27-14-20(13-25)21(15-27)18-8-4-3-5-9-18/h3-12,16-17,20-21H,13-15,25H2,1-2H3,(H,26,28)/t16?,17?,20-,21+/m1/s1.
What are the key properties of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[1-(1-benzofuran-2-yl)ethyl]propanamide?
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[1-(1-benzofuran-2-yl)ethyl]propanamide has a molecular weight of 391.52 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[1-(1-benzofuran-2-yl)ethyl]propanamide is sourced from PubChem (CID 120758820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).