(2S)-N-(4-cyanophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide

C22H26N3O3+ — CID 11934292

IUPAC(2S)-N-(4-cyanophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide
SMILESCOc1ccc([C@H]2CCC[NH+]2[C@@H](C)C(=O)Nc2ccc(C#N)cc2)c(OC)c1
InChIInChI=1S/C22H25N3O3/c1-15(22(26)24-17-8-6-16(14-23)7-9-17)25-12-4-5-20(25)19-11-10-18(27-2)13-21(19)28-3/h6-11,13,15,20H,4-5,12H2,1-3H3,(H,24,26)/p+1/t15-,20+/m0/s1
InChIKeyKDRSFTIZJSTFOA-MGPUTAFESA-O
MW380.47 g/mol
LogP2.32
Rot. Bonds6

About (2S)-N-(4-cyanophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide

(2S)-N-(4-cyanophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide (PubChem CID 11934292) has the molecular formula C22H26N3O3+ and a molecular weight of 380.47 g/mol. Its IUPAC name is (2S)-N-(4-cyanophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-cyanophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide
PubChem CID11934292
Molecular FormulaC22H26N3O3+
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC Name(2S)-N-(4-cyanophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide
SMILESCOc1ccc([C@H]2CCC[NH+]2[C@@H](C)C(=O)Nc2ccc(C#N)cc2)c(OC)c1
InChIInChI=1S/C22H25N3O3/c1-15(22(26)24-17-8-6-16(14-23)7-9-17)25-12-4-5-20(25)19-11-10-18(27-2)13-21(19)28-3/h6-11,13,15,20H,4-5,12H2,1-3H3,(H,24,26)/p+1/t15-,20+/m0/s1
InChIKeyKDRSFTIZJSTFOA-MGPUTAFESA-O
XLogP2.32
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(4-chlorophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide
CID 11934290
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide
CID 11934246
(2S)-N-cyclopropyl-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide
CID 11933891
(2R)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide
CID 11933933
4-[(2S)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 11934382
4-[[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzamide
CID 8835136
(2S)-N-(4-cyanophenyl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 26689476
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 8835014
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8856752
4-[1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 51213170
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-naphthalen-2-ylacetamide
CID 8834988
N-[[(2R)-butan-2-yl]carbamoyl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 11934341

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-cyanophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-(4-cyanophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide (CID 11934292) is (2S)-N-(4-cyanophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(4-cyanophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-(4-cyanophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide is COc1ccc([C@H]2CCC[NH+]2[C@@H](C)C(=O)Nc2ccc(C#N)cc2)c(OC)c1.
What is the InChIKey of (2S)-N-(4-cyanophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide?
The InChIKey is KDRSFTIZJSTFOA-MGPUTAFESA-O. The full InChI is InChI=1S/C22H25N3O3/c1-15(22(26)24-17-8-6-16(14-23)7-9-17)25-12-4-5-20(25)19-11-10-18(27-2)13-21(19)28-3/h6-11,13,15,20H,4-5,12H2,1-3H3,(H,24,26)/p+1/t15-,20+/m0/s1.
What are the key properties of (2S)-N-(4-cyanophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide?
(2S)-N-(4-cyanophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide has a molecular weight of 380.47 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-cyanophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide is sourced from PubChem (CID 11934292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).