[5-[(carbamoylhydrazinylidene)methyl]-2-phenylmethoxyphenyl]boronic acid

C15H16BN3O4 — CID 168534084

IUPAC[5-[(carbamoylhydrazinylidene)methyl]-2-phenylmethoxyphenyl]boronic acid
SMILESNC(=O)NN=Cc1ccc(OCc2ccccc2)c(B(O)O)c1
InChIInChI=1S/C15H16BN3O4/c17-15(20)19-18-9-12-6-7-14(13(8-12)16(21)22)23-10-11-4-2-1-3-5-11/h1-9,21-22H,10H2,(H3,17,19,20)
InChIKeyKHJHMZGPBXDNNM-UHFFFAOYSA-N
MW313.12 g/mol
LogP-0.05
Rot. Bonds6

About [5-[(carbamoylhydrazinylidene)methyl]-2-phenylmethoxyphenyl]boronic acid

[5-[(carbamoylhydrazinylidene)methyl]-2-phenylmethoxyphenyl]boronic acid (PubChem CID 168534084) has the molecular formula C15H16BN3O4 and a molecular weight of 313.12 g/mol. Its IUPAC name is [5-[(carbamoylhydrazinylidene)methyl]-2-phenylmethoxyphenyl]boronic acid.

Molecular Properties

Compound Name[5-[(carbamoylhydrazinylidene)methyl]-2-phenylmethoxyphenyl]boronic acid
PubChem CID168534084
Molecular FormulaC15H16BN3O4
Molecular Weight313.12 g/mol
Exact Mass313.12
IUPAC Name[5-[(carbamoylhydrazinylidene)methyl]-2-phenylmethoxyphenyl]boronic acid
SMILESNC(=O)NN=Cc1ccc(OCc2ccccc2)c(B(O)O)c1
InChIInChI=1S/C15H16BN3O4/c17-15(20)19-18-9-12-6-7-14(13(8-12)16(21)22)23-10-11-4-2-1-3-5-11/h1-9,21-22H,10H2,(H3,17,19,20)
InChIKeyKHJHMZGPBXDNNM-UHFFFAOYSA-N
XLogP-0.05
TPSA117.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.12
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

[[3,4-bis(phenylmethoxy)phenyl]methylideneamino]urea
CID 1267665
N-[(Z)-[3,4-bis(phenylmethoxy)phenyl]methylideneamino]acetamide
CID 6117131
N'-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]oxamide
CID 6910290
[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-phenylmethoxyphenyl]boronic acid
CID 168613840
ethyl N-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]carbamate
CID 6902975
[[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]urea
CID 168532579
[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]urea
CID 5426310
[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 4508535
ethyl N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]carbamate
CID 6902439
[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]urea
CID 4179094
3,4,5-trimethoxy-N-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 42991313
[[4-[(3,4-difluorophenyl)methoxy]-3-fluorophenyl]methylideneamino]urea
CID 168532203

Frequently Asked Questions

What is the IUPAC name of [5-[(carbamoylhydrazinylidene)methyl]-2-phenylmethoxyphenyl]boronic acid?
The IUPAC name of [5-[(carbamoylhydrazinylidene)methyl]-2-phenylmethoxyphenyl]boronic acid (CID 168534084) is [5-[(carbamoylhydrazinylidene)methyl]-2-phenylmethoxyphenyl]boronic acid.
What is the SMILES notation for [5-[(carbamoylhydrazinylidene)methyl]-2-phenylmethoxyphenyl]boronic acid?
The canonical SMILES for [5-[(carbamoylhydrazinylidene)methyl]-2-phenylmethoxyphenyl]boronic acid is NC(=O)NN=Cc1ccc(OCc2ccccc2)c(B(O)O)c1.
What is the InChIKey of [5-[(carbamoylhydrazinylidene)methyl]-2-phenylmethoxyphenyl]boronic acid?
The InChIKey is KHJHMZGPBXDNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BN3O4/c17-15(20)19-18-9-12-6-7-14(13(8-12)16(21)22)23-10-11-4-2-1-3-5-11/h1-9,21-22H,10H2,(H3,17,19,20).
What are the key properties of [5-[(carbamoylhydrazinylidene)methyl]-2-phenylmethoxyphenyl]boronic acid?
[5-[(carbamoylhydrazinylidene)methyl]-2-phenylmethoxyphenyl]boronic acid has a molecular weight of 313.12 g/mol, XLogP of -0.05, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(carbamoylhydrazinylidene)methyl]-2-phenylmethoxyphenyl]boronic acid is sourced from PubChem (CID 168534084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).