3-N-hydroxy-1-N-[(E)-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylideneamino]benzene-1,3-dicarboxamide

C18H21N3O3 — CID 44507584

IUPAC3-N-hydroxy-1-N-[(E)-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylideneamino]benzene-1,3-dicarboxamide
SMILESC=C(C)[C@@H]1CC=C(/C=N/NC(=O)c2cccc(C(=O)NO)c2)CC1
InChIInChI=1S/C18H21N3O3/c1-12(2)14-8-6-13(7-9-14)11-19-20-17(22)15-4-3-5-16(10-15)18(23)21-24/h3-6,10-11,14,24H,1,7-9H2,2H3,(H,20,22)(H,21,23)/b19-11+/t14-/m1/s1
InChIKeyROOQWMPNNXUVTD-HIPSJFSSSA-N
MW327.38 g/mol
LogP2.82
Rot. Bonds5

About 3-N-hydroxy-1-N-[(E)-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylideneamino]benzene-1,3-dicarboxamide

3-N-hydroxy-1-N-[(E)-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylideneamino]benzene-1,3-dicarboxamide (PubChem CID 44507584) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-N-hydroxy-1-N-[(E)-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylideneamino]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-hydroxy-1-N-[(E)-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylideneamino]benzene-1,3-dicarboxamide
PubChem CID44507584
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name3-N-hydroxy-1-N-[(E)-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylideneamino]benzene-1,3-dicarboxamide
SMILESC=C(C)[C@@H]1CC=C(/C=N/NC(=O)c2cccc(C(=O)NO)c2)CC1
InChIInChI=1S/C18H21N3O3/c1-12(2)14-8-6-13(7-9-14)11-19-20-17(22)15-4-3-5-16(10-15)18(23)21-24/h3-6,10-11,14,24H,1,7-9H2,2H3,(H,20,22)(H,21,23)/b19-11+/t14-/m1/s1
InChIKeyROOQWMPNNXUVTD-HIPSJFSSSA-N
XLogP2.82
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-N-[(E)-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylideneamino]benzamide
CID 44507631
1-N-[(E)-(2,6-dimethoxyphenyl)methylideneamino]-3-N-hydroxybenzene-1,3-dicarboxamide
CID 44506519
1-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-N-hydroxybenzene-1,3-dicarboxamide
CID 135883000
3-methyl-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]benzamide
CID 5337572
1-N-[(E)-(4-bromothiophen-2-yl)methylideneamino]-3-N-hydroxybenzene-1,3-dicarboxamide
CID 44507406
1-N-[(E)-(5-bromofuran-2-yl)methylideneamino]-3-N-hydroxybenzene-1,3-dicarboxamide
CID 44507546
3-[(E)-[[4-(dimethylamino)benzoyl]hydrazinylidene]methyl]-N-hydroxybenzamide
CID 122601010
3-methyl-N-[(Z)-(3-methylphenyl)methylideneamino]benzamide
CID 5394581
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-methylbenzamide
CID 5418894
N-(1-cyclopropylethylideneamino)-3-hydroxybenzamide
CID 780352
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylbenzamide
CID 913575
3-methyl-N-[(4-propan-2-ylphenyl)methylideneamino]benzamide
CID 916412

Frequently Asked Questions

What is the IUPAC name of 3-N-hydroxy-1-N-[(E)-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylideneamino]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-hydroxy-1-N-[(E)-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylideneamino]benzene-1,3-dicarboxamide (CID 44507584) is 3-N-hydroxy-1-N-[(E)-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylideneamino]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-hydroxy-1-N-[(E)-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylideneamino]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-hydroxy-1-N-[(E)-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylideneamino]benzene-1,3-dicarboxamide is C=C(C)[C@@H]1CC=C(/C=N/NC(=O)c2cccc(C(=O)NO)c2)CC1.
What is the InChIKey of 3-N-hydroxy-1-N-[(E)-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylideneamino]benzene-1,3-dicarboxamide?
The InChIKey is ROOQWMPNNXUVTD-HIPSJFSSSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12(2)14-8-6-13(7-9-14)11-19-20-17(22)15-4-3-5-16(10-15)18(23)21-24/h3-6,10-11,14,24H,1,7-9H2,2H3,(H,20,22)(H,21,23)/b19-11+/t14-/m1/s1.
What are the key properties of 3-N-hydroxy-1-N-[(E)-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylideneamino]benzene-1,3-dicarboxamide?
3-N-hydroxy-1-N-[(E)-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylideneamino]benzene-1,3-dicarboxamide has a molecular weight of 327.38 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-hydroxy-1-N-[(E)-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylideneamino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 44507584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).