2-(4-aminophenyl)ethoxy-(4-methyl-2-phenylmethoxycarbonylpentyl)-oxophosphanium

C22H29NO4P+ — CID 57109679

IUPAC2-(4-aminophenyl)ethoxy-(4-methyl-2-phenylmethoxycarbonylpentyl)-oxophosphanium
SMILESCC(C)CC(C[P+](=O)OCCc1ccc(N)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H29NO4P/c1-17(2)14-20(22(24)26-15-19-6-4-3-5-7-19)16-28(25)27-13-12-18-8-10-21(23)11-9-18/h3-11,17,20H,12-16,23H2,1-2H3/q+1
InChIKeyZUNNAEVQJBRWJW-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.98
Rot. Bonds11

About 2-(4-aminophenyl)ethoxy-(4-methyl-2-phenylmethoxycarbonylpentyl)-oxophosphanium

2-(4-aminophenyl)ethoxy-(4-methyl-2-phenylmethoxycarbonylpentyl)-oxophosphanium (PubChem CID 57109679) has the molecular formula C22H29NO4P+ and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-(4-aminophenyl)ethoxy-(4-methyl-2-phenylmethoxycarbonylpentyl)-oxophosphanium.

Molecular Properties

Compound Name2-(4-aminophenyl)ethoxy-(4-methyl-2-phenylmethoxycarbonylpentyl)-oxophosphanium
PubChem CID57109679
Molecular FormulaC22H29NO4P+
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Name2-(4-aminophenyl)ethoxy-(4-methyl-2-phenylmethoxycarbonylpentyl)-oxophosphanium
SMILESCC(C)CC(C[P+](=O)OCCc1ccc(N)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H29NO4P/c1-17(2)14-20(22(24)26-15-19-6-4-3-5-7-19)16-28(25)27-13-12-18-8-10-21(23)11-9-18/h3-11,17,20H,12-16,23H2,1-2H3/q+1
InChIKeyZUNNAEVQJBRWJW-UHFFFAOYSA-N
XLogP4.98
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzamidophenyl)ethoxy-(4-methyl-2-phenylmethoxycarbonylpentyl)-oxophosphanium
CID 70126100
2-(4-benzylphenyl)ethoxy-(2-carboxy-4-methylpentyl)-oxophosphanium
CID 22129484
(3R)-5-methyl-3-phenylmethoxycarbonylhexanoic acid
CID 22874407
benzyl 2-[2-(4-aminophenyl)-1-methoxy-1-phosphorosoethyl]-4-methylpentanoate
CID 54534773
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
benzyl (2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbutanoate
CID 126567137
benzyl 2-tert-butyl-4-methylpentanoate
CID 54399323
benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596
benzyl 2-amino-3,5-dimethylhexanoate
CID 174483486
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate
CID 102173872
benzyl (2S)-2-aminopropanoate
CID 726858

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)ethoxy-(4-methyl-2-phenylmethoxycarbonylpentyl)-oxophosphanium?
The IUPAC name of 2-(4-aminophenyl)ethoxy-(4-methyl-2-phenylmethoxycarbonylpentyl)-oxophosphanium (CID 57109679) is 2-(4-aminophenyl)ethoxy-(4-methyl-2-phenylmethoxycarbonylpentyl)-oxophosphanium.
What is the SMILES notation for 2-(4-aminophenyl)ethoxy-(4-methyl-2-phenylmethoxycarbonylpentyl)-oxophosphanium?
The canonical SMILES for 2-(4-aminophenyl)ethoxy-(4-methyl-2-phenylmethoxycarbonylpentyl)-oxophosphanium is CC(C)CC(C[P+](=O)OCCc1ccc(N)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of 2-(4-aminophenyl)ethoxy-(4-methyl-2-phenylmethoxycarbonylpentyl)-oxophosphanium?
The InChIKey is ZUNNAEVQJBRWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4P/c1-17(2)14-20(22(24)26-15-19-6-4-3-5-7-19)16-28(25)27-13-12-18-8-10-21(23)11-9-18/h3-11,17,20H,12-16,23H2,1-2H3/q+1.
What are the key properties of 2-(4-aminophenyl)ethoxy-(4-methyl-2-phenylmethoxycarbonylpentyl)-oxophosphanium?
2-(4-aminophenyl)ethoxy-(4-methyl-2-phenylmethoxycarbonylpentyl)-oxophosphanium has a molecular weight of 402.45 g/mol, XLogP of 4.98, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)ethoxy-(4-methyl-2-phenylmethoxycarbonylpentyl)-oxophosphanium is sourced from PubChem (CID 57109679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).