(2R)-2-methyl-1-[3-[4-(5-phenylpentoxy)phenyl]propanoyl]pyrrolidin-1-ium-1-carboxamide

C26H35N2O3+ — CID 91807346

IUPAC(2R)-2-methyl-1-[3-[4-(5-phenylpentoxy)phenyl]propanoyl]pyrrolidin-1-ium-1-carboxamide
SMILESC[C@@H]1CCC[N+]1(C(N)=O)C(=O)CCc1ccc(OCCCCCc2ccccc2)cc1
InChIInChI=1S/C26H34N2O3/c1-21-9-8-19-28(21,26(27)30)25(29)18-15-23-13-16-24(17-14-23)31-20-7-3-6-12-22-10-4-2-5-11-22/h2,4-5,10-11,13-14,16-17,21H,3,6-9,12,15,18-20H2,1H3,(H-,27,30)/p+1/t21-,28?/m1/s1
InChIKeyUOOQPTPYCBFNIW-IHKRANBOSA-O
MW423.58 g/mol
LogP5.02
Rot. Bonds10

About (2R)-2-methyl-1-[3-[4-(5-phenylpentoxy)phenyl]propanoyl]pyrrolidin-1-ium-1-carboxamide

(2R)-2-methyl-1-[3-[4-(5-phenylpentoxy)phenyl]propanoyl]pyrrolidin-1-ium-1-carboxamide (PubChem CID 91807346) has the molecular formula C26H35N2O3+ and a molecular weight of 423.58 g/mol. Its IUPAC name is (2R)-2-methyl-1-[3-[4-(5-phenylpentoxy)phenyl]propanoyl]pyrrolidin-1-ium-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-methyl-1-[3-[4-(5-phenylpentoxy)phenyl]propanoyl]pyrrolidin-1-ium-1-carboxamide
PubChem CID91807346
Molecular FormulaC26H35N2O3+
Molecular Weight423.58 g/mol
Exact Mass423.26
IUPAC Name(2R)-2-methyl-1-[3-[4-(5-phenylpentoxy)phenyl]propanoyl]pyrrolidin-1-ium-1-carboxamide
SMILESC[C@@H]1CCC[N+]1(C(N)=O)C(=O)CCc1ccc(OCCCCCc2ccccc2)cc1
InChIInChI=1S/C26H34N2O3/c1-21-9-8-19-28(21,26(27)30)25(29)18-15-23-13-16-24(17-14-23)31-20-7-3-6-12-22-10-4-2-5-11-22/h2,4-5,10-11,13-14,16-17,21H,3,6-9,12,15,18-20H2,1H3,(H-,27,30)/p+1/t21-,28?/m1/s1
InChIKeyUOOQPTPYCBFNIW-IHKRANBOSA-O
XLogP5.02
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-(5-phenylpentoxy)benzamide
CID 142267536
2-[4-(5-phenylpentoxy)phenyl]ethanamine
CID 22929603
4-(4-phenylbutoxy)benzamide
CID 11963163
(2R)-2-methyl-1-(5-phenylpentanoyl)-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide
CID 69061791
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
1,4-bis(6-phenoxyhexyl)benzene
CID 86175301
1-ethyl-4-(4-phenylbutoxy)benzene
CID 71034747
4-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]butanoic acid
CID 10157665
(2R)-1-[4-(furan-2-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57267776
16-[4-(2-(18F)fluoroethoxy)phenyl]hexadecan-2-one
CID 87414721
[2-[(1S,2R)-1-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2-methylpyrrolidin-1-ium-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid
CID 57297749
N-[4-(4-phenylbutoxy)phenyl]acetamide
CID 143188438

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-[3-[4-(5-phenylpentoxy)phenyl]propanoyl]pyrrolidin-1-ium-1-carboxamide?
The IUPAC name of (2R)-2-methyl-1-[3-[4-(5-phenylpentoxy)phenyl]propanoyl]pyrrolidin-1-ium-1-carboxamide (CID 91807346) is (2R)-2-methyl-1-[3-[4-(5-phenylpentoxy)phenyl]propanoyl]pyrrolidin-1-ium-1-carboxamide.
What is the SMILES notation for (2R)-2-methyl-1-[3-[4-(5-phenylpentoxy)phenyl]propanoyl]pyrrolidin-1-ium-1-carboxamide?
The canonical SMILES for (2R)-2-methyl-1-[3-[4-(5-phenylpentoxy)phenyl]propanoyl]pyrrolidin-1-ium-1-carboxamide is C[C@@H]1CCC[N+]1(C(N)=O)C(=O)CCc1ccc(OCCCCCc2ccccc2)cc1.
What is the InChIKey of (2R)-2-methyl-1-[3-[4-(5-phenylpentoxy)phenyl]propanoyl]pyrrolidin-1-ium-1-carboxamide?
The InChIKey is UOOQPTPYCBFNIW-IHKRANBOSA-O. The full InChI is InChI=1S/C26H34N2O3/c1-21-9-8-19-28(21,26(27)30)25(29)18-15-23-13-16-24(17-14-23)31-20-7-3-6-12-22-10-4-2-5-11-22/h2,4-5,10-11,13-14,16-17,21H,3,6-9,12,15,18-20H2,1H3,(H-,27,30)/p+1/t21-,28?/m1/s1.
What are the key properties of (2R)-2-methyl-1-[3-[4-(5-phenylpentoxy)phenyl]propanoyl]pyrrolidin-1-ium-1-carboxamide?
(2R)-2-methyl-1-[3-[4-(5-phenylpentoxy)phenyl]propanoyl]pyrrolidin-1-ium-1-carboxamide has a molecular weight of 423.58 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-[3-[4-(5-phenylpentoxy)phenyl]propanoyl]pyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 91807346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).