3-[(Z)-N-hydroxy-C-(naphthalen-2-ylmethyl)carbonimidoyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid

C34H36N2O5 — CID 87931344

IUPAC3-[(Z)-N-hydroxy-C-(naphthalen-2-ylmethyl)carbonimidoyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2ccc(OCCCOCc3ccccc3)cc2)C(/C(Cc2ccc3ccccc3c2)=N\O)C1
InChIInChI=1S/C34H36N2O5/c37-34(38)36-18-17-31(32(23-36)33(35-39)22-26-11-12-27-9-4-5-10-29(27)21-26)28-13-15-30(16-14-28)41-20-6-19-40-24-25-7-2-1-3-8-25/h1-5,7-16,21,31-32,39H,6,17-20,22-24H2,(H,37,38)/b35-33-
InChIKeyBUJSWSLAWQQVMS-OAPYJULQSA-N
MW552.67 g/mol
LogP6.98
Rot. Bonds11

About 3-[(Z)-N-hydroxy-C-(naphthalen-2-ylmethyl)carbonimidoyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid

3-[(Z)-N-hydroxy-C-(naphthalen-2-ylmethyl)carbonimidoyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid (PubChem CID 87931344) has the molecular formula C34H36N2O5 and a molecular weight of 552.67 g/mol. Its IUPAC name is 3-[(Z)-N-hydroxy-C-(naphthalen-2-ylmethyl)carbonimidoyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(Z)-N-hydroxy-C-(naphthalen-2-ylmethyl)carbonimidoyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
PubChem CID87931344
Molecular FormulaC34H36N2O5
Molecular Weight552.67 g/mol
Exact Mass552.26
IUPAC Name3-[(Z)-N-hydroxy-C-(naphthalen-2-ylmethyl)carbonimidoyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2ccc(OCCCOCc3ccccc3)cc2)C(/C(Cc2ccc3ccccc3c2)=N\O)C1
InChIInChI=1S/C34H36N2O5/c37-34(38)36-18-17-31(32(23-36)33(35-39)22-26-11-12-27-9-4-5-10-29(27)21-26)28-13-15-30(16-14-28)41-20-6-19-40-24-25-7-2-1-3-8-25/h1-5,7-16,21,31-32,39H,6,17-20,22-24H2,(H,37,38)/b35-33-
InChIKeyBUJSWSLAWQQVMS-OAPYJULQSA-N
XLogP6.98
TPSA91.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

(NZ)-N-[2-naphthalen-2-yl-1-[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]ethylidene]hydroxylamine
CID 87931356
3-[[7-[(dimethylamino)methyl]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 22128195
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine-1-carboxylic acid
CID 22126829
3-[(Z)-N-(carboxymethoxy)-C-(naphthalen-2-ylmethyl)carbonimidoyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 22128847
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylate
CID 22128190
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate
CID 54446458
4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid
CID 22128667
3-[(2Z)-2-(2-methoxy-2-oxoethoxy)imino-2-naphthalen-2-ylethyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 172953739
methanol;2-naphthalen-2-yl-1-[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]ethanone;hydrochloride
CID 159882747
3-[(4-hydroxynaphthalen-2-yl)methoxy]-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylic acid
CID 22127119
3-[(8-hydroxynaphthalen-2-yl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 22128644
3-[(3-chloro-4-methoxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 22126695

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-N-hydroxy-C-(naphthalen-2-ylmethyl)carbonimidoyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[(Z)-N-hydroxy-C-(naphthalen-2-ylmethyl)carbonimidoyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid (CID 87931344) is 3-[(Z)-N-hydroxy-C-(naphthalen-2-ylmethyl)carbonimidoyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[(Z)-N-hydroxy-C-(naphthalen-2-ylmethyl)carbonimidoyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[(Z)-N-hydroxy-C-(naphthalen-2-ylmethyl)carbonimidoyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(c2ccc(OCCCOCc3ccccc3)cc2)C(/C(Cc2ccc3ccccc3c2)=N\O)C1.
What is the InChIKey of 3-[(Z)-N-hydroxy-C-(naphthalen-2-ylmethyl)carbonimidoyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid?
The InChIKey is BUJSWSLAWQQVMS-OAPYJULQSA-N. The full InChI is InChI=1S/C34H36N2O5/c37-34(38)36-18-17-31(32(23-36)33(35-39)22-26-11-12-27-9-4-5-10-29(27)21-26)28-13-15-30(16-14-28)41-20-6-19-40-24-25-7-2-1-3-8-25/h1-5,7-16,21,31-32,39H,6,17-20,22-24H2,(H,37,38)/b35-33-.
What are the key properties of 3-[(Z)-N-hydroxy-C-(naphthalen-2-ylmethyl)carbonimidoyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid?
3-[(Z)-N-hydroxy-C-(naphthalen-2-ylmethyl)carbonimidoyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid has a molecular weight of 552.67 g/mol, XLogP of 6.98, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-N-hydroxy-C-(naphthalen-2-ylmethyl)carbonimidoyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 87931344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).