N-[3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]phenyl]piperidine-4-carboxamide

C30H32N6O7 — CID 141280420

IUPACN-[3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]phenyl]piperidine-4-carboxamide
SMILES[H]/N=C(/c1ccc(Oc2cc(NC(=O)C3CCNCC3)cc(Oc3ccc(/C(=N/[H])N(O)C(C)=O)cc3)c2)cc1)N(O)C(C)=O
InChIInChI=1S/C30H32N6O7/c1-18(37)35(40)28(31)20-3-7-24(8-4-20)42-26-15-23(34-30(39)22-11-13-33-14-12-22)16-27(17-26)43-25-9-5-21(6-10-25)29(32)36(41)19(2)38/h3-10,15-17,22,31-33,40-41H,11-14H2,1-2H3,(H,34,39)/b31-28-,32-29-
InChIKeyYZVFFWHWRWLBNJ-UEMBWUHXSA-N
MW588.62 g/mol
LogP4.34
Rot. Bonds8

About N-[3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]phenyl]piperidine-4-carboxamide

N-[3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]phenyl]piperidine-4-carboxamide (PubChem CID 141280420) has the molecular formula C30H32N6O7 and a molecular weight of 588.62 g/mol. Its IUPAC name is N-[3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]phenyl]piperidine-4-carboxamide
PubChem CID141280420
Molecular FormulaC30H32N6O7
Molecular Weight588.62 g/mol
Exact Mass588.23
IUPAC NameN-[3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]phenyl]piperidine-4-carboxamide
SMILES[H]/N=C(/c1ccc(Oc2cc(NC(=O)C3CCNCC3)cc(Oc3ccc(/C(=N/[H])N(O)C(C)=O)cc3)c2)cc1)N(O)C(C)=O
InChIInChI=1S/C30H32N6O7/c1-18(37)35(40)28(31)20-3-7-24(8-4-20)42-26-15-23(34-30(39)22-11-13-33-14-12-22)16-27(17-26)43-25-9-5-21(6-10-25)29(32)36(41)19(2)38/h3-10,15-17,22,31-33,40-41H,11-14H2,1-2H3,(H,34,39)/b31-28-,32-29-
InChIKeyYZVFFWHWRWLBNJ-UEMBWUHXSA-N
XLogP4.34
TPSA188.37 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.62
LogP ≤ 54.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]benzoyl]piperazine-1-carboxylic acid
CID 141280518
tert-butyl N-[4-[[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-5-[4-(dimethylcarbamoyl)phenoxy]benzoyl]amino]cyclohexyl]carbamate
CID 87166983
N-[4-(2-methoxyphenoxy)phenyl]piperidine-4-carboxamide
CID 119275432
N-[4-(3-methylphenoxy)phenyl]piperidine-4-carboxamide
CID 119266283
methyl 4-(piperidine-4-carbonylamino)benzoate
CID 61258374
N-[4-(3-fluorophenoxy)phenyl]piperidine-4-carboxamide;hydrochloride
CID 119299172
N-[4-[(2-methyl-6-piperidin-4-yl-4-pyridinyl)oxy]phenyl]cyclopentanecarboxamide
CID 92601905
N-[4-(3-methylsulfonylphenoxy)phenyl]piperidine-4-carboxamide;hydrochloride
CID 119331518
(3R)-N-[4-(3-methoxyphenoxy)phenyl]pyrrolidine-3-carboxamide
CID 124687466
tert-butyl N-[4-[[3,5-bis[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]phenyl]carbamoyl]cyclohexyl]carbamate
CID 87166833
N-[4-(methylsulfanylmethyl)phenyl]piperidine-4-carboxamide
CID 119315438
N-[4-(4-methoxyphenyl)sulfanylphenyl]piperidine-4-carboxamide
CID 119317934

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]phenyl]piperidine-4-carboxamide?
The IUPAC name of N-[3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]phenyl]piperidine-4-carboxamide (CID 141280420) is N-[3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]phenyl]piperidine-4-carboxamide?
The canonical SMILES for N-[3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]phenyl]piperidine-4-carboxamide is [H]/N=C(/c1ccc(Oc2cc(NC(=O)C3CCNCC3)cc(Oc3ccc(/C(=N/[H])N(O)C(C)=O)cc3)c2)cc1)N(O)C(C)=O.
What is the InChIKey of N-[3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]phenyl]piperidine-4-carboxamide?
The InChIKey is YZVFFWHWRWLBNJ-UEMBWUHXSA-N. The full InChI is InChI=1S/C30H32N6O7/c1-18(37)35(40)28(31)20-3-7-24(8-4-20)42-26-15-23(34-30(39)22-11-13-33-14-12-22)16-27(17-26)43-25-9-5-21(6-10-25)29(32)36(41)19(2)38/h3-10,15-17,22,31-33,40-41H,11-14H2,1-2H3,(H,34,39)/b31-28-,32-29-.
What are the key properties of N-[3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]phenyl]piperidine-4-carboxamide?
N-[3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]phenyl]piperidine-4-carboxamide has a molecular weight of 588.62 g/mol, XLogP of 4.34, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 141280420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).