(2R)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-N-(4-phenylmethoxyphenyl)propanamide

C25H30N3O2+ — CID 11923995

IUPAC(2R)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-N-(4-phenylmethoxyphenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)[NH+]1CCC[C@@H]1c1cccn1C
InChIInChI=1S/C25H29N3O2/c1-19(28-17-7-11-24(28)23-10-6-16-27(23)2)25(29)26-21-12-14-22(15-13-21)30-18-20-8-4-3-5-9-20/h3-6,8-10,12-16,19,24H,7,11,17-18H2,1-2H3,(H,26,29)/p+1/t19-,24-/m1/s1
InChIKeyPFTMDFUAIRWJTN-NTKDMRAZSA-O
MW404.53 g/mol
LogP3.35
Rot. Bonds7

About (2R)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-N-(4-phenylmethoxyphenyl)propanamide

(2R)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-N-(4-phenylmethoxyphenyl)propanamide (PubChem CID 11923995) has the molecular formula C25H30N3O2+ and a molecular weight of 404.53 g/mol. Its IUPAC name is (2R)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-N-(4-phenylmethoxyphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-N-(4-phenylmethoxyphenyl)propanamide
PubChem CID11923995
Molecular FormulaC25H30N3O2+
Molecular Weight404.53 g/mol
Exact Mass404.23
IUPAC Name(2R)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-N-(4-phenylmethoxyphenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)[NH+]1CCC[C@@H]1c1cccn1C
InChIInChI=1S/C25H29N3O2/c1-19(28-17-7-11-24(28)23-10-6-16-27(23)2)25(29)26-21-12-14-22(15-13-21)30-18-20-8-4-3-5-9-20/h3-6,8-10,12-16,19,24H,7,11,17-18H2,1-2H3,(H,26,29)/p+1/t19-,24-/m1/s1
InChIKeyPFTMDFUAIRWJTN-NTKDMRAZSA-O
XLogP3.35
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(4-phenylmethoxyphenyl)-2-piperidin-1-ium-1-ylpropanamide
CID 7045428
N-(4-ethoxyphenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 8973187
cyclopentyl-dimethyl-[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]azanium
CID 8875841
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(4-phenylmethoxyphenyl)propanamide
CID 111332432
cyclooctyl-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]azanium
CID 2317950
(2S)-2-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]sulfanyl-N-(4-phenylmethoxyphenyl)propanamide
CID 98384376
1-(4-phenylmethoxyphenyl)-3-propan-2-ylurea
CID 110755142
2-(carbamoylamino)-N-(4-phenylmethoxyphenyl)propanamide
CID 4638854
(2R)-N-(4-phenylmethoxyphenyl)-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]propanamide
CID 27223610
2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide
CID 16587948
(3S)-N,N-dimethyl-1-[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]piperidine-3-carboxamide
CID 52512705
(3R)-N,N-dimethyl-1-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]piperidine-3-carboxamide
CID 100852973

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-N-(4-phenylmethoxyphenyl)propanamide?
The IUPAC name of (2R)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-N-(4-phenylmethoxyphenyl)propanamide (CID 11923995) is (2R)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-N-(4-phenylmethoxyphenyl)propanamide.
What is the SMILES notation for (2R)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-N-(4-phenylmethoxyphenyl)propanamide?
The canonical SMILES for (2R)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-N-(4-phenylmethoxyphenyl)propanamide is C[C@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)[NH+]1CCC[C@@H]1c1cccn1C.
What is the InChIKey of (2R)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-N-(4-phenylmethoxyphenyl)propanamide?
The InChIKey is PFTMDFUAIRWJTN-NTKDMRAZSA-O. The full InChI is InChI=1S/C25H29N3O2/c1-19(28-17-7-11-24(28)23-10-6-16-27(23)2)25(29)26-21-12-14-22(15-13-21)30-18-20-8-4-3-5-9-20/h3-6,8-10,12-16,19,24H,7,11,17-18H2,1-2H3,(H,26,29)/p+1/t19-,24-/m1/s1.
What are the key properties of (2R)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-N-(4-phenylmethoxyphenyl)propanamide?
(2R)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-N-(4-phenylmethoxyphenyl)propanamide has a molecular weight of 404.53 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-N-(4-phenylmethoxyphenyl)propanamide is sourced from PubChem (CID 11923995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).