N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(dimethylamino)benzamide

C16H17N3O3 — CID 135982630

IUPACN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(dimethylamino)benzamide
SMILESCN(C)c1cccc(C(=O)N/N=C/c2ccc(O)c(O)c2)c1
InChIInChI=1S/C16H17N3O3/c1-19(2)13-5-3-4-12(9-13)16(22)18-17-10-11-6-7-14(20)15(21)8-11/h3-10,20-21H,1-2H3,(H,18,22)/b17-10+
InChIKeyXNTJKYONWALIJG-LICLKQGHSA-N
MW299.33 g/mol
LogP1.93
Rot. Bonds4

About N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(dimethylamino)benzamide

N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(dimethylamino)benzamide (PubChem CID 135982630) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(dimethylamino)benzamide
PubChem CID135982630
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(dimethylamino)benzamide
SMILESCN(C)c1cccc(C(=O)N/N=C/c2ccc(O)c(O)c2)c1
InChIInChI=1S/C16H17N3O3/c1-19(2)13-5-3-4-12(9-13)16(22)18-17-10-11-6-7-14(20)15(21)8-11/h3-10,20-21H,1-2H3,(H,18,22)/b17-10+
InChIKeyXNTJKYONWALIJG-LICLKQGHSA-N
XLogP1.93
TPSA85.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-(dimethylamino)-N-[(Z)-(4-hydroxy-3-iodophenyl)methylideneamino]benzamide
CID 137050197
3-(dimethylamino)-N-[(2-hydroxyphenyl)methylideneamino]benzamide
CID 137065890
N-[(3,4-dihydroxyphenyl)methylideneamino]-3-methoxybenzamide
CID 4056523
N-[(E)-(2,6-difluoro-3-hydroxyphenyl)methylideneamino]-3-(dimethylamino)benzamide
CID 138043810
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 135504453
3-chloro-N-[[4-(dimethylamino)phenyl]methylideneamino]benzamide
CID 774312
3-(dimethylamino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]benzamide
CID 5455221
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(dimethylamino)benzamide
CID 135982653
3-[(E)-[[4-(dimethylamino)benzoyl]hydrazinylidene]methyl]-N-hydroxybenzamide
CID 122601010
3-(dimethylamino)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]benzamide
CID 6875121
3-(dimethylamino)-N-[4-[[(E)-pyridin-4-ylmethylideneamino]carbamoyl]phenyl]benzamide
CID 90642883
3-[(E)-[[4-(dimethylamino)benzoyl]hydrazinylidene]methyl]benzoic acid
CID 127042960

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(dimethylamino)benzamide?
The IUPAC name of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(dimethylamino)benzamide (CID 135982630) is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(dimethylamino)benzamide.
What is the SMILES notation for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(dimethylamino)benzamide?
The canonical SMILES for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(dimethylamino)benzamide is CN(C)c1cccc(C(=O)N/N=C/c2ccc(O)c(O)c2)c1.
What is the InChIKey of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(dimethylamino)benzamide?
The InChIKey is XNTJKYONWALIJG-LICLKQGHSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-19(2)13-5-3-4-12(9-13)16(22)18-17-10-11-6-7-14(20)15(21)8-11/h3-10,20-21H,1-2H3,(H,18,22)/b17-10+.
What are the key properties of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(dimethylamino)benzamide?
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(dimethylamino)benzamide has a molecular weight of 299.33 g/mol, XLogP of 1.93, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(dimethylamino)benzamide is sourced from PubChem (CID 135982630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).