(E)-2-[[1-(3-phenoxypropanoyl)piperidine-4-carbonyl]amino]hex-4-enoic acid

C21H28N2O5 — CID 120693343

IUPAC(E)-2-[[1-(3-phenoxypropanoyl)piperidine-4-carbonyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C1CCN(C(=O)CCOc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C21H28N2O5/c1-2-3-9-18(21(26)27)22-20(25)16-10-13-23(14-11-16)19(24)12-15-28-17-7-5-4-6-8-17/h2-8,16,18H,9-15H2,1H3,(H,22,25)(H,26,27)/b3-2+
InChIKeyMSZQDOJEEARGJE-NSCUHMNNSA-N
MW388.46 g/mol
LogP2.23
Rot. Bonds9

About (E)-2-[[1-(3-phenoxypropanoyl)piperidine-4-carbonyl]amino]hex-4-enoic acid

(E)-2-[[1-(3-phenoxypropanoyl)piperidine-4-carbonyl]amino]hex-4-enoic acid (PubChem CID 120693343) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is (E)-2-[[1-(3-phenoxypropanoyl)piperidine-4-carbonyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[1-(3-phenoxypropanoyl)piperidine-4-carbonyl]amino]hex-4-enoic acid
PubChem CID120693343
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name(E)-2-[[1-(3-phenoxypropanoyl)piperidine-4-carbonyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C1CCN(C(=O)CCOc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C21H28N2O5/c1-2-3-9-18(21(26)27)22-20(25)16-10-13-23(14-11-16)19(24)12-15-28-17-7-5-4-6-8-17/h2-8,16,18H,9-15H2,1H3,(H,22,25)(H,26,27)/b3-2+
InChIKeyMSZQDOJEEARGJE-NSCUHMNNSA-N
XLogP2.23
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[(1-benzoylpiperidine-4-carbonyl)amino]hex-4-enoic acid
CID 120692929
N-[(2S)-3-methylbutan-2-yl]-1-(3-phenoxypropanoyl)piperidine-4-carboxamide
CID 94521670
N-(2-amino-1-cyclopropylethyl)-1-(3-phenoxypropanoyl)piperidine-4-carboxamide;hydrochloride
CID 119617668
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-1-(3-phenoxypropanoyl)piperidine-4-carboxamide
CID 55875019
1-(3-phenoxypropanoyl)-N-prop-2-ynylpiperidine-4-carboxamide
CID 51087677
N-(4-acetamidophenyl)-1-(3-phenoxypropanoyl)piperidine-4-carboxamide
CID 55854580
N-(2-hydroxyethyl)-1-(3-phenoxypropanoyl)piperidine-4-carboxamide
CID 78901451
N-(3-amino-2-methylpropyl)-1-(3-phenoxypropanoyl)piperidine-4-carboxamide
CID 119995540
1-(3-phenoxypropanoyl)piperidine-4-carbothioamide
CID 39400729
1-(3-phenoxypropanoyl)-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 55854450
2-methyl-3-[methyl-[1-(3-phenoxypropanoyl)piperidine-4-carbonyl]amino]propanoic acid
CID 119228405
N-(4-ethoxyphenyl)-1-(3-phenoxypropanoyl)piperidine-4-carboxamide
CID 55854197

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[1-(3-phenoxypropanoyl)piperidine-4-carbonyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[1-(3-phenoxypropanoyl)piperidine-4-carbonyl]amino]hex-4-enoic acid (CID 120693343) is (E)-2-[[1-(3-phenoxypropanoyl)piperidine-4-carbonyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[1-(3-phenoxypropanoyl)piperidine-4-carbonyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[1-(3-phenoxypropanoyl)piperidine-4-carbonyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)C1CCN(C(=O)CCOc2ccccc2)CC1)C(=O)O.
What is the InChIKey of (E)-2-[[1-(3-phenoxypropanoyl)piperidine-4-carbonyl]amino]hex-4-enoic acid?
The InChIKey is MSZQDOJEEARGJE-NSCUHMNNSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-2-3-9-18(21(26)27)22-20(25)16-10-13-23(14-11-16)19(24)12-15-28-17-7-5-4-6-8-17/h2-8,16,18H,9-15H2,1H3,(H,22,25)(H,26,27)/b3-2+.
What are the key properties of (E)-2-[[1-(3-phenoxypropanoyl)piperidine-4-carbonyl]amino]hex-4-enoic acid?
(E)-2-[[1-(3-phenoxypropanoyl)piperidine-4-carbonyl]amino]hex-4-enoic acid has a molecular weight of 388.46 g/mol, XLogP of 2.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[1-(3-phenoxypropanoyl)piperidine-4-carbonyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120693343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).