3-(N-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]-2-methoxyanilino)propanamide

C22H28N4O3 — CID 120760513

IUPAC3-(N-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]-2-methoxyanilino)propanamide
SMILESCOc1ccccc1N(CCC(N)=O)C(=O)CN1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C22H28N4O3/c1-29-20-10-6-5-9-19(20)26(12-11-21(24)27)22(28)15-25-13-17(18(23)14-25)16-7-3-2-4-8-16/h2-10,17-18H,11-15,23H2,1H3,(H2,24,27)/t17-,18+/m0/s1
InChIKeyOUGPMEFYILMSHB-ZWKOTPCHSA-N
MW396.49 g/mol
LogP1.33
Rot. Bonds8

About 3-(N-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]-2-methoxyanilino)propanamide

3-(N-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]-2-methoxyanilino)propanamide (PubChem CID 120760513) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-(N-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]-2-methoxyanilino)propanamide.

Molecular Properties

Compound Name3-(N-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]-2-methoxyanilino)propanamide
PubChem CID120760513
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name3-(N-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]-2-methoxyanilino)propanamide
SMILESCOc1ccccc1N(CCC(N)=O)C(=O)CN1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C22H28N4O3/c1-29-20-10-6-5-9-19(20)26(12-11-21(24)27)22(28)15-25-13-17(18(23)14-25)16-7-3-2-4-8-16/h2-10,17-18H,11-15,23H2,1H3,(H2,24,27)/t17-,18+/m0/s1
InChIKeyOUGPMEFYILMSHB-ZWKOTPCHSA-N
XLogP1.33
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide;hydrochloride
CID 120761456
3-(2-methoxy-N-[2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetyl]anilino)propanamide
CID 27347474
3-(2-methoxy-N-[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]anilino)propanamide
CID 42922188
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-methyl-N-phenylacetamide
CID 120762003
3-(2-methoxy-N-[2-(2-thiophen-3-ylpyrrolidin-1-yl)acetyl]anilino)propanamide
CID 47035125
(3S,4R)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770365
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N,N-bis(2-methylpropyl)acetamide;hydrochloride
CID 120760966
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 120760515
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 120760615
1-[(2S)-2-methoxypropyl]-4-phenylpyrrolidin-3-amine
CID 89188709
(3S,4R)-1-[(2S)-2-methoxypropyl]-4-phenylpyrrolidin-3-amine
CID 89188707
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 120762151

Frequently Asked Questions

What is the IUPAC name of 3-(N-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]-2-methoxyanilino)propanamide?
The IUPAC name of 3-(N-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]-2-methoxyanilino)propanamide (CID 120760513) is 3-(N-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]-2-methoxyanilino)propanamide.
What is the SMILES notation for 3-(N-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]-2-methoxyanilino)propanamide?
The canonical SMILES for 3-(N-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]-2-methoxyanilino)propanamide is COc1ccccc1N(CCC(N)=O)C(=O)CN1C[C@@H](N)[C@H](c2ccccc2)C1.
What is the InChIKey of 3-(N-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]-2-methoxyanilino)propanamide?
The InChIKey is OUGPMEFYILMSHB-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-29-20-10-6-5-9-19(20)26(12-11-21(24)27)22(28)15-25-13-17(18(23)14-25)16-7-3-2-4-8-16/h2-10,17-18H,11-15,23H2,1H3,(H2,24,27)/t17-,18+/m0/s1.
What are the key properties of 3-(N-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]-2-methoxyanilino)propanamide?
3-(N-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]-2-methoxyanilino)propanamide has a molecular weight of 396.49 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]-2-methoxyanilino)propanamide is sourced from PubChem (CID 120760513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).