N-[(Z)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-N'-hydroxyhexanediamide

C16H25N3O3 — CID 44634710

IUPACN-[(Z)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-N'-hydroxyhexanediamide
SMILESCC1(C)[C@H]2CC=C(/C=N\NC(=O)CCCCC(=O)NO)[C@@H]1C2
InChIInChI=1S/C16H25N3O3/c1-16(2)12-8-7-11(13(16)9-12)10-17-18-14(20)5-3-4-6-15(21)19-22/h7,10,12-13,22H,3-6,8-9H2,1-2H3,(H,18,20)(H,19,21)/b17-10-/t12-,13-/m0/s1
InChIKeyLVHPCABZUDULIG-WKUUQJLDSA-N
MW307.39 g/mol
LogP2.15
Rot. Bonds7

About N-[(Z)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-N'-hydroxyhexanediamide

N-[(Z)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-N'-hydroxyhexanediamide (PubChem CID 44634710) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is N-[(Z)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-N'-hydroxyhexanediamide.

Molecular Properties

Compound NameN-[(Z)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-N'-hydroxyhexanediamide
PubChem CID44634710
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC NameN-[(Z)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-N'-hydroxyhexanediamide
SMILESCC1(C)[C@H]2CC=C(/C=N\NC(=O)CCCCC(=O)NO)[C@@H]1C2
InChIInChI=1S/C16H25N3O3/c1-16(2)12-8-7-11(13(16)9-12)10-17-18-14(20)5-3-4-6-15(21)19-22/h7,10,12-13,22H,3-6,8-9H2,1-2H3,(H,18,20)(H,19,21)/b17-10-/t12-,13-/m0/s1
InChIKeyLVHPCABZUDULIG-WKUUQJLDSA-N
XLogP2.15
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.15
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-N'-hydroxyhexanediamide?
The IUPAC name of N-[(Z)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-N'-hydroxyhexanediamide (CID 44634710) is N-[(Z)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-N'-hydroxyhexanediamide.
What is the SMILES notation for N-[(Z)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-N'-hydroxyhexanediamide?
The canonical SMILES for N-[(Z)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-N'-hydroxyhexanediamide is CC1(C)[C@H]2CC=C(/C=N\NC(=O)CCCCC(=O)NO)[C@@H]1C2.
What is the InChIKey of N-[(Z)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-N'-hydroxyhexanediamide?
The InChIKey is LVHPCABZUDULIG-WKUUQJLDSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-16(2)12-8-7-11(13(16)9-12)10-17-18-14(20)5-3-4-6-15(21)19-22/h7,10,12-13,22H,3-6,8-9H2,1-2H3,(H,18,20)(H,19,21)/b17-10-/t12-,13-/m0/s1.
What are the key properties of N-[(Z)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-N'-hydroxyhexanediamide?
N-[(Z)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-N'-hydroxyhexanediamide has a molecular weight of 307.39 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-N'-hydroxyhexanediamide is sourced from PubChem (CID 44634710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).