N'-hydroxy-N-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethylideneamino]heptanediamide

C18H31N3O3 — CID 44507880

IUPACN'-hydroxy-N-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethylideneamino]heptanediamide
SMILESCC1=C(C/C=N/NC(=O)CCCCCC(=O)NO)C(C)(C)CCC1
InChIInChI=1S/C18H31N3O3/c1-14-8-7-12-18(2,3)15(14)11-13-19-20-16(22)9-5-4-6-10-17(23)21-24/h13,24H,4-12H2,1-3H3,(H,20,22)(H,21,23)/b19-13+
InChIKeyCDPVWMJTUAGZCX-CPNJWEJPSA-N
MW337.46 g/mol
LogP3.46
Rot. Bonds9

About N'-hydroxy-N-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethylideneamino]heptanediamide

N'-hydroxy-N-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethylideneamino]heptanediamide (PubChem CID 44507880) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is N'-hydroxy-N-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethylideneamino]heptanediamide.

Molecular Properties

Compound NameN'-hydroxy-N-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethylideneamino]heptanediamide
PubChem CID44507880
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC NameN'-hydroxy-N-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethylideneamino]heptanediamide
SMILESCC1=C(C/C=N/NC(=O)CCCCCC(=O)NO)C(C)(C)CCC1
InChIInChI=1S/C18H31N3O3/c1-14-8-7-12-18(2,3)15(14)11-13-19-20-16(22)9-5-4-6-10-17(23)21-24/h13,24H,4-12H2,1-3H3,(H,20,22)(H,21,23)/b19-13+
InChIKeyCDPVWMJTUAGZCX-CPNJWEJPSA-N
XLogP3.46
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

7-oxo-7-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]heptanoic acid
CID 23749411
N'-hydroxy-N-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethylideneamino]hexanediamide
CID 44506958
N-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-N'-hydroxyheptanediamide
CID 44506967
N'-hydroxy-N-[(E)-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylideneamino]hexanediamide
CID 44507345
N-[(E)-[(3R)-3,7-dimethyloct-6-enylidene]amino]-N'-hydroxyhexanediamide
CID 44507761
N-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-N'-hydroxyhexanediamide
CID 44507762
N-[(E)-[(3R)-3,7-dimethyloct-6-enylidene]amino]-N'-hydroxyheptanediamide
CID 44507865
N-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-N'-hydroxyoctanediamide
CID 44507898
N-[(Z)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-N'-hydroxyhexanediamide
CID 44634710
5-ethyl-N-hydroxy-2-methyl-N'-[(E)-propylideneamino]hexanediamide;1,2,3,3-tetramethylcyclohexene
CID 144020556

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-N-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethylideneamino]heptanediamide?
The IUPAC name of N'-hydroxy-N-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethylideneamino]heptanediamide (CID 44507880) is N'-hydroxy-N-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethylideneamino]heptanediamide.
What is the SMILES notation for N'-hydroxy-N-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethylideneamino]heptanediamide?
The canonical SMILES for N'-hydroxy-N-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethylideneamino]heptanediamide is CC1=C(C/C=N/NC(=O)CCCCCC(=O)NO)C(C)(C)CCC1.
What is the InChIKey of N'-hydroxy-N-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethylideneamino]heptanediamide?
The InChIKey is CDPVWMJTUAGZCX-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-14-8-7-12-18(2,3)15(14)11-13-19-20-16(22)9-5-4-6-10-17(23)21-24/h13,24H,4-12H2,1-3H3,(H,20,22)(H,21,23)/b19-13+.
What are the key properties of N'-hydroxy-N-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethylideneamino]heptanediamide?
N'-hydroxy-N-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethylideneamino]heptanediamide has a molecular weight of 337.46 g/mol, XLogP of 3.46, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-N-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethylideneamino]heptanediamide is sourced from PubChem (CID 44507880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).