(2R)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide

C22H34N3O4+ — CID 11933933

IUPAC(2R)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide
SMILESCOc1ccc(OC)c([C@H]2CCC[NH+]2[C@H](C)C(=O)NC(=O)NC2CCCCC2)c1
InChIInChI=1S/C22H33N3O4/c1-15(21(26)24-22(27)23-16-8-5-4-6-9-16)25-13-7-10-19(25)18-14-17(28-2)11-12-20(18)29-3/h11-12,14-16,19H,4-10,13H2,1-3H3,(H2,23,24,26,27)/p+1/t15-,19-/m1/s1
InChIKeyWFWHSYUTVCJREP-DNVCBOLYSA-O
MW404.53 g/mol
LogP1.97
Rot. Bonds6

About (2R)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide

(2R)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide (PubChem CID 11933933) has the molecular formula C22H34N3O4+ and a molecular weight of 404.53 g/mol. Its IUPAC name is (2R)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide
PubChem CID11933933
Molecular FormulaC22H34N3O4+
Molecular Weight404.53 g/mol
Exact Mass404.25
IUPAC Name(2R)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide
SMILESCOc1ccc(OC)c([C@H]2CCC[NH+]2[C@H](C)C(=O)NC(=O)NC2CCCCC2)c1
InChIInChI=1S/C22H33N3O4/c1-15(21(26)24-22(27)23-16-8-5-4-6-9-16)25-13-7-10-19(25)18-14-17(28-2)11-12-20(18)29-3/h11-12,14-16,19H,4-10,13H2,1-3H3,(H2,23,24,26,27)/p+1/t15-,19-/m1/s1
InChIKeyWFWHSYUTVCJREP-DNVCBOLYSA-O
XLogP1.97
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-cyclopropyl-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide
CID 11933891
(2S)-N-cyclopropyl-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-2-phenylacetamide
CID 8833759
(2R)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propanamide
CID 11933934
methyl 5-[(2R)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 11933952
(2R)-N-(4-chlorophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide
CID 11934290
1-cycloheptyl-3-(2,5-dimethoxyphenyl)urea
CID 6470715
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide
CID 11934246
(2S)-N-(4-cyanophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide
CID 11934292
(2R)-N-(cyclopentylcarbamoyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9462162
(2S)-N-(cyclohexylcarbamoyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9130463
N-(cyclopentylcarbamoyl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 46671211
1-cyclopentyl-3-[1-(2,5-dimethoxyphenyl)ethyl]urea
CID 42928160

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide?
The IUPAC name of (2R)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide (CID 11933933) is (2R)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide?
The canonical SMILES for (2R)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide is COc1ccc(OC)c([C@H]2CCC[NH+]2[C@H](C)C(=O)NC(=O)NC2CCCCC2)c1.
What is the InChIKey of (2R)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide?
The InChIKey is WFWHSYUTVCJREP-DNVCBOLYSA-O. The full InChI is InChI=1S/C22H33N3O4/c1-15(21(26)24-22(27)23-16-8-5-4-6-9-16)25-13-7-10-19(25)18-14-17(28-2)11-12-20(18)29-3/h11-12,14-16,19H,4-10,13H2,1-3H3,(H2,23,24,26,27)/p+1/t15-,19-/m1/s1.
What are the key properties of (2R)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide?
(2R)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide has a molecular weight of 404.53 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide is sourced from PubChem (CID 11933933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).