4-[[[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid

C22H26N2O4 — CID 122020316

IUPAC4-[[[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)N2CCC(OCCCc3ccccc3)C2)cc1
InChIInChI=1S/C22H26N2O4/c25-21(26)19-10-8-18(9-11-19)15-23-22(27)24-13-12-20(16-24)28-14-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11,20H,4,7,12-16H2,(H,23,27)(H,25,26)
InChIKeyQGLPGTQMICWNEV-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.32
Rot. Bonds8

About 4-[[[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid

4-[[[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid (PubChem CID 122020316) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-[[[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
PubChem CID122020316
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name4-[[[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)N2CCC(OCCCc3ccccc3)C2)cc1
InChIInChI=1S/C22H26N2O4/c25-21(26)19-10-8-18(9-11-19)15-23-22(27)24-13-12-20(16-24)28-14-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11,20H,4,7,12-16H2,(H,23,27)(H,25,26)
InChIKeyQGLPGTQMICWNEV-UHFFFAOYSA-N
XLogP3.32
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]benzamide
CID 119152144
2-(methylamino)-1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone
CID 119815560
N-benzyl-3-methoxypyrrolidine-1-carboxamide
CID 107653241
2-[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120977041
furan-3-yl-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone
CID 71976252
furan-2-yl-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone
CID 71860926
(1-aminocyclopropyl)-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone;hydrochloride
CID 119815537
2-amino-2-phenyl-1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone
CID 119341905
4-[[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 63550040
2-[1-(hydroxymethyl)cyclopropyl]-1-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone
CID 97015364
(3S)-3-(3-phenylpropoxy)-N-pyridin-3-ylpyrrolidine-1-carboxamide
CID 96560292
3-[[3-(3-phenylpropoxy)azetidine-1-carbonyl]amino]propanoic acid
CID 122018006

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid (CID 122020316) is 4-[[[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)N2CCC(OCCCc3ccccc3)C2)cc1.
What is the InChIKey of 4-[[[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
The InChIKey is QGLPGTQMICWNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c25-21(26)19-10-8-18(9-11-19)15-23-22(27)24-13-12-20(16-24)28-14-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11,20H,4,7,12-16H2,(H,23,27)(H,25,26).
What are the key properties of 4-[[[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
4-[[[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid has a molecular weight of 382.46 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122020316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).