(2E,5R)-5-methyl-2-[[6-[[(E)-[(4S)-4-methyl-2-oxocyclohexylidene]methyl]amino]hexylamino]methylidene]cyclohexan-1-one

C22H36N2O2 — CID 51618131

IUPAC(2E,5R)-5-methyl-2-[[6-[[(E)-[(4S)-4-methyl-2-oxocyclohexylidene]methyl]amino]hexylamino]methylidene]cyclohexan-1-one
SMILESC[C@@H]1CC/C(=C\NCCCCCCN/C=C2\CC[C@H](C)CC2=O)C(=O)C1
InChIInChI=1S/C22H36N2O2/c1-17-7-9-19(21(25)13-17)15-23-11-5-3-4-6-12-24-16-20-10-8-18(2)14-22(20)26/h15-18,23-24H,3-14H2,1-2H3/b19-15+,20-16+/t17-,18+
InChIKeyJVPZUSSZOFCTNT-NQUNEPBHSA-N
MW360.54 g/mol
LogP4.27
Rot. Bonds9

About (2E,5R)-5-methyl-2-[[6-[[(E)-[(4S)-4-methyl-2-oxocyclohexylidene]methyl]amino]hexylamino]methylidene]cyclohexan-1-one

(2E,5R)-5-methyl-2-[[6-[[(E)-[(4S)-4-methyl-2-oxocyclohexylidene]methyl]amino]hexylamino]methylidene]cyclohexan-1-one (PubChem CID 51618131) has the molecular formula C22H36N2O2 and a molecular weight of 360.54 g/mol. Its IUPAC name is (2E,5R)-5-methyl-2-[[6-[[(E)-[(4S)-4-methyl-2-oxocyclohexylidene]methyl]amino]hexylamino]methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,5R)-5-methyl-2-[[6-[[(E)-[(4S)-4-methyl-2-oxocyclohexylidene]methyl]amino]hexylamino]methylidene]cyclohexan-1-one
PubChem CID51618131
Molecular FormulaC22H36N2O2
Molecular Weight360.54 g/mol
Exact Mass360.28
IUPAC Name(2E,5R)-5-methyl-2-[[6-[[(E)-[(4S)-4-methyl-2-oxocyclohexylidene]methyl]amino]hexylamino]methylidene]cyclohexan-1-one
SMILESC[C@@H]1CC/C(=C\NCCCCCCN/C=C2\CC[C@H](C)CC2=O)C(=O)C1
InChIInChI=1S/C22H36N2O2/c1-17-7-9-19(21(25)13-17)15-23-11-5-3-4-6-12-24-16-20-10-8-18(2)14-22(20)26/h15-18,23-24H,3-14H2,1-2H3/b19-15+,20-16+/t17-,18+
InChIKeyJVPZUSSZOFCTNT-NQUNEPBHSA-N
XLogP4.27
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,5R)-5-methyl-2-[[6-[[(E)-[(4S)-4-methyl-2-oxocyclohexylidene]methyl]amino]hexylamino]methylidene]cyclohexan-1-one?
The IUPAC name of (2E,5R)-5-methyl-2-[[6-[[(E)-[(4S)-4-methyl-2-oxocyclohexylidene]methyl]amino]hexylamino]methylidene]cyclohexan-1-one (CID 51618131) is (2E,5R)-5-methyl-2-[[6-[[(E)-[(4S)-4-methyl-2-oxocyclohexylidene]methyl]amino]hexylamino]methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,5R)-5-methyl-2-[[6-[[(E)-[(4S)-4-methyl-2-oxocyclohexylidene]methyl]amino]hexylamino]methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,5R)-5-methyl-2-[[6-[[(E)-[(4S)-4-methyl-2-oxocyclohexylidene]methyl]amino]hexylamino]methylidene]cyclohexan-1-one is C[C@@H]1CC/C(=C\NCCCCCCN/C=C2\CC[C@H](C)CC2=O)C(=O)C1.
What is the InChIKey of (2E,5R)-5-methyl-2-[[6-[[(E)-[(4S)-4-methyl-2-oxocyclohexylidene]methyl]amino]hexylamino]methylidene]cyclohexan-1-one?
The InChIKey is JVPZUSSZOFCTNT-NQUNEPBHSA-N. The full InChI is InChI=1S/C22H36N2O2/c1-17-7-9-19(21(25)13-17)15-23-11-5-3-4-6-12-24-16-20-10-8-18(2)14-22(20)26/h15-18,23-24H,3-14H2,1-2H3/b19-15+,20-16+/t17-,18+.
What are the key properties of (2E,5R)-5-methyl-2-[[6-[[(E)-[(4S)-4-methyl-2-oxocyclohexylidene]methyl]amino]hexylamino]methylidene]cyclohexan-1-one?
(2E,5R)-5-methyl-2-[[6-[[(E)-[(4S)-4-methyl-2-oxocyclohexylidene]methyl]amino]hexylamino]methylidene]cyclohexan-1-one has a molecular weight of 360.54 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R)-5-methyl-2-[[6-[[(E)-[(4S)-4-methyl-2-oxocyclohexylidene]methyl]amino]hexylamino]methylidene]cyclohexan-1-one is sourced from PubChem (CID 51618131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).