benzyl N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]carbamate

C16H16N2O5 — CID 136986984

IUPACbenzyl N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]carbamate
SMILESCOc1cc(/C=N/NC(=O)OCc2ccccc2)cc(O)c1O
InChIInChI=1S/C16H16N2O5/c1-22-14-8-12(7-13(19)15(14)20)9-17-18-16(21)23-10-11-5-3-2-4-6-11/h2-9,19-20H,10H2,1H3,(H,18,21)/b17-9+
InChIKeyCTHKEJCLXASFKU-RQZCQDPDSA-N
MW316.31 g/mol
LogP2.37
Rot. Bonds5

About benzyl N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]carbamate

benzyl N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]carbamate (PubChem CID 136986984) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is benzyl N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]carbamate.

Molecular Properties

Compound Namebenzyl N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]carbamate
PubChem CID136986984
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Namebenzyl N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]carbamate
SMILESCOc1cc(/C=N/NC(=O)OCc2ccccc2)cc(O)c1O
InChIInChI=1S/C16H16N2O5/c1-22-14-8-12(7-13(19)15(14)20)9-17-18-16(21)23-10-11-5-3-2-4-6-11/h2-9,19-20H,10H2,1H3,(H,18,21)/b17-9+
InChIKeyCTHKEJCLXASFKU-RQZCQDPDSA-N
XLogP2.37
TPSA100.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

benzyl N-[(Z)-(4-methoxyphenyl)methylideneamino]carbamate
CID 6091794
ethyl N-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]carbamate
CID 6902975
ethyl N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]carbamate
CID 6902439
2-amino-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-phenylpropanamide
CID 164718436
benzyl N-[2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-N-methylcarbamate
CID 135909216
4-[(E)-(phenylmethoxycarbonylhydrazinylidene)methyl]benzoic acid
CID 23291014
N'-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]oxamide
CID 6910290
2-hydroxy-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6291203
N-[(E)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-phenylacetamide
CID 59185880
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 135678576
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3,4,5-tris(phenylmethoxy)benzamide
CID 136899957
ethyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 135478861

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]carbamate?
The IUPAC name of benzyl N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]carbamate (CID 136986984) is benzyl N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]carbamate.
What is the SMILES notation for benzyl N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]carbamate?
The canonical SMILES for benzyl N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]carbamate is COc1cc(/C=N/NC(=O)OCc2ccccc2)cc(O)c1O.
What is the InChIKey of benzyl N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]carbamate?
The InChIKey is CTHKEJCLXASFKU-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-22-14-8-12(7-13(19)15(14)20)9-17-18-16(21)23-10-11-5-3-2-4-6-11/h2-9,19-20H,10H2,1H3,(H,18,21)/b17-9+.
What are the key properties of benzyl N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]carbamate?
benzyl N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]carbamate has a molecular weight of 316.31 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]carbamate is sourced from PubChem (CID 136986984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).