1-[3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzoyl]piperidine-4-carboxylic acid

C27H27N5O7 — CID 91075205

IUPAC1-[3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzoyl]piperidine-4-carboxylic acid
SMILESNC(=NO)c1ccc(Oc2cc(Oc3ccc(C(N)=NO)cc3)cc(C(=O)N3CCC(C(=O)O)CC3)c2)cc1
InChIInChI=1S/C27H27N5O7/c28-24(30-36)16-1-5-20(6-2-16)38-22-13-19(26(33)32-11-9-18(10-12-32)27(34)35)14-23(15-22)39-21-7-3-17(4-8-21)25(29)31-37/h1-8,13-15,18,36-37H,9-12H2,(H2,28,30)(H2,29,31)(H,34,35)
InChIKeyVUFVMFOJGAVQOZ-UHFFFAOYSA-N
MW533.54 g/mol
LogP3.40
Rot. Bonds8

About 1-[3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzoyl]piperidine-4-carboxylic acid

1-[3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzoyl]piperidine-4-carboxylic acid (PubChem CID 91075205) has the molecular formula C27H27N5O7 and a molecular weight of 533.54 g/mol. Its IUPAC name is 1-[3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzoyl]piperidine-4-carboxylic acid
PubChem CID91075205
Molecular FormulaC27H27N5O7
Molecular Weight533.54 g/mol
Exact Mass533.19
IUPAC Name1-[3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzoyl]piperidine-4-carboxylic acid
SMILESNC(=NO)c1ccc(Oc2cc(Oc3ccc(C(N)=NO)cc3)cc(C(=O)N3CCC(C(=O)O)CC3)c2)cc1
InChIInChI=1S/C27H27N5O7/c28-24(30-36)16-1-5-20(6-2-16)38-22-13-19(26(33)32-11-9-18(10-12-32)27(34)35)14-23(15-22)39-21-7-3-17(4-8-21)25(29)31-37/h1-8,13-15,18,36-37H,9-12H2,(H2,28,30)(H2,29,31)(H,34,35)
InChIKeyVUFVMFOJGAVQOZ-UHFFFAOYSA-N
XLogP3.40
TPSA193.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.54
LogP ≤ 53.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-fluorophenoxy)benzoyl]piperidine-4-carboxylic acid
CID 45341289
N'-hydroxy-4-(4-methoxypiperidine-1-carbonyl)benzenecarboximidamide
CID 43373259
4-[3-amino-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]phenoxy]-N'-hydroxybenzenecarboximidamide
CID 87574257
N'-hydroxy-6-[3-[[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]oxy]-5-(piperazine-1-carbonyl)phenoxy]pyridine-3-carboximidamide
CID 141280453
1-(4-propan-2-yloxybenzoyl)piperidine-4-carboxylic acid
CID 17200636
N-cyclopropyl-3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]-N-propylbenzamide
CID 91061760
N'-hydroxy-4-(4-methylazepane-1-carbonyl)benzenecarboximidamide
CID 77002526
4-[[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]methyl]piperidine-1-carboxylic acid
CID 87480296
1-[4-(4-carbamoylphenoxy)benzoyl]-N-phenylpiperidine-4-carboxamide
CID 56545504
4-[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(3-aminopropoxy)phenoxy]benzenecarboximidamide
CID 66818658
methyl 1-(4-phenoxybenzoyl)piperidine-4-carboxylate
CID 26865644
1-[4-(2-methoxyethoxy)benzoyl]piperidine-4-carboxylic acid
CID 54793764

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzoyl]piperidine-4-carboxylic acid (CID 91075205) is 1-[3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzoyl]piperidine-4-carboxylic acid is NC(=NO)c1ccc(Oc2cc(Oc3ccc(C(N)=NO)cc3)cc(C(=O)N3CCC(C(=O)O)CC3)c2)cc1.
What is the InChIKey of 1-[3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzoyl]piperidine-4-carboxylic acid?
The InChIKey is VUFVMFOJGAVQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O7/c28-24(30-36)16-1-5-20(6-2-16)38-22-13-19(26(33)32-11-9-18(10-12-32)27(34)35)14-23(15-22)39-21-7-3-17(4-8-21)25(29)31-37/h1-8,13-15,18,36-37H,9-12H2,(H2,28,30)(H2,29,31)(H,34,35).
What are the key properties of 1-[3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzoyl]piperidine-4-carboxylic acid?
1-[3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzoyl]piperidine-4-carboxylic acid has a molecular weight of 533.54 g/mol, XLogP of 3.40, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 91075205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).