2-[1-[4-(4-methanehydrazonoylphenyl)-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid

C18H23N3O5 — CID 67569169

IUPAC2-[1-[4-(4-methanehydrazonoylphenyl)-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid
SMILESNN=Cc1ccc(C(=O)CCC(=O)N2CCC(OCC(=O)O)CC2)cc1
InChIInChI=1S/C18H23N3O5/c19-20-11-13-1-3-14(4-2-13)16(22)5-6-17(23)21-9-7-15(8-10-21)26-12-18(24)25/h1-4,11,15H,5-10,12,19H2,(H,24,25)
InChIKeyTTYQAINUOQVNGP-UHFFFAOYSA-N
MW361.40 g/mol
LogP1.03
Rot. Bonds8

About 2-[1-[4-(4-methanehydrazonoylphenyl)-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid

2-[1-[4-(4-methanehydrazonoylphenyl)-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid (PubChem CID 67569169) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-[1-[4-(4-methanehydrazonoylphenyl)-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[4-(4-methanehydrazonoylphenyl)-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid
PubChem CID67569169
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name2-[1-[4-(4-methanehydrazonoylphenyl)-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid
SMILESNN=Cc1ccc(C(=O)CCC(=O)N2CCC(OCC(=O)O)CC2)cc1
InChIInChI=1S/C18H23N3O5/c19-20-11-13-1-3-14(4-2-13)16(22)5-6-17(23)21-9-7-15(8-10-21)26-12-18(24)25/h1-4,11,15H,5-10,12,19H2,(H,24,25)
InChIKeyTTYQAINUOQVNGP-UHFFFAOYSA-N
XLogP1.03
TPSA122.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(2S)-2-[[4-(aminooxyiminomethyl)benzoyl]amino]butanoyl]piperidin-4-yl]oxyacetic acid
CID 54508823
2-[1-(3-methoxypropanoyl)piperidin-4-yl]oxyacetic acid
CID 63869728
2-[1-(4-iodobenzoyl)piperidin-4-yl]oxyacetic acid
CID 63869906
2-(1-but-3-enoylpiperidin-4-yl)oxyacetic acid
CID 63870553
2-[1-(3-ethoxypropanoyl)piperidin-4-yl]oxyacetic acid
CID 63869733
2-[1-(5-aminohexanoyl)piperidin-4-yl]oxyacetic acid
CID 82851206
2-[1-(3,5-dichlorobenzoyl)piperidin-4-yl]oxyacetic acid
CID 63870230
2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]oxyacetic acid
CID 63869215
1-(4-aminopiperidin-1-yl)-4-(4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119374647
2-(1-prop-2-enoylpiperidin-4-yl)oxyacetic acid
CID 63869209
2-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]oxyacetic acid
CID 63869549
1-[4-(methoxymethyl)piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 121091399

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-methanehydrazonoylphenyl)-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[4-(4-methanehydrazonoylphenyl)-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid (CID 67569169) is 2-[1-[4-(4-methanehydrazonoylphenyl)-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[4-(4-methanehydrazonoylphenyl)-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[4-(4-methanehydrazonoylphenyl)-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid is NN=Cc1ccc(C(=O)CCC(=O)N2CCC(OCC(=O)O)CC2)cc1.
What is the InChIKey of 2-[1-[4-(4-methanehydrazonoylphenyl)-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid?
The InChIKey is TTYQAINUOQVNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c19-20-11-13-1-3-14(4-2-13)16(22)5-6-17(23)21-9-7-15(8-10-21)26-12-18(24)25/h1-4,11,15H,5-10,12,19H2,(H,24,25).
What are the key properties of 2-[1-[4-(4-methanehydrazonoylphenyl)-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid?
2-[1-[4-(4-methanehydrazonoylphenyl)-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid has a molecular weight of 361.40 g/mol, XLogP of 1.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(4-methanehydrazonoylphenyl)-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 67569169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).