1-(butylamino)-3-[[2-[(4-chlorophenyl)methylidene]cyclohexylidene]amino]oxypropan-2-ol

C20H29ClN2O2 — CID 54014495

IUPAC1-(butylamino)-3-[[2-[(4-chlorophenyl)methylidene]cyclohexylidene]amino]oxypropan-2-ol
SMILESCCCCNCC(O)CON=C1CCCCC1=Cc1ccc(Cl)cc1
InChIInChI=1S/C20H29ClN2O2/c1-2-3-12-22-14-19(24)15-25-23-20-7-5-4-6-17(20)13-16-8-10-18(21)11-9-16/h8-11,13,19,22,24H,2-7,12,14-15H2,1H3
InChIKeyKUQWYRVINQAXON-UHFFFAOYSA-N
MW364.92 g/mol
LogP4.42
Rot. Bonds9

About 1-(butylamino)-3-[[2-[(4-chlorophenyl)methylidene]cyclohexylidene]amino]oxypropan-2-ol

1-(butylamino)-3-[[2-[(4-chlorophenyl)methylidene]cyclohexylidene]amino]oxypropan-2-ol (PubChem CID 54014495) has the molecular formula C20H29ClN2O2 and a molecular weight of 364.92 g/mol. Its IUPAC name is 1-(butylamino)-3-[[2-[(4-chlorophenyl)methylidene]cyclohexylidene]amino]oxypropan-2-ol.

Molecular Properties

Compound Name1-(butylamino)-3-[[2-[(4-chlorophenyl)methylidene]cyclohexylidene]amino]oxypropan-2-ol
PubChem CID54014495
Molecular FormulaC20H29ClN2O2
Molecular Weight364.92 g/mol
Exact Mass364.19
IUPAC Name1-(butylamino)-3-[[2-[(4-chlorophenyl)methylidene]cyclohexylidene]amino]oxypropan-2-ol
SMILESCCCCNCC(O)CON=C1CCCCC1=Cc1ccc(Cl)cc1
InChIInChI=1S/C20H29ClN2O2/c1-2-3-12-22-14-19(24)15-25-23-20-7-5-4-6-17(20)13-16-8-10-18(21)11-9-16/h8-11,13,19,22,24H,2-7,12,14-15H2,1H3
InChIKeyKUQWYRVINQAXON-UHFFFAOYSA-N
XLogP4.42
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.92
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 1-(butylamino)-3-[[2-[(4-chlorophenyl)methylidene]cyclohexylidene]amino]oxypropan-2-ol?
The IUPAC name of 1-(butylamino)-3-[[2-[(4-chlorophenyl)methylidene]cyclohexylidene]amino]oxypropan-2-ol (CID 54014495) is 1-(butylamino)-3-[[2-[(4-chlorophenyl)methylidene]cyclohexylidene]amino]oxypropan-2-ol.
What is the SMILES notation for 1-(butylamino)-3-[[2-[(4-chlorophenyl)methylidene]cyclohexylidene]amino]oxypropan-2-ol?
The canonical SMILES for 1-(butylamino)-3-[[2-[(4-chlorophenyl)methylidene]cyclohexylidene]amino]oxypropan-2-ol is CCCCNCC(O)CON=C1CCCCC1=Cc1ccc(Cl)cc1.
What is the InChIKey of 1-(butylamino)-3-[[2-[(4-chlorophenyl)methylidene]cyclohexylidene]amino]oxypropan-2-ol?
The InChIKey is KUQWYRVINQAXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O2/c1-2-3-12-22-14-19(24)15-25-23-20-7-5-4-6-17(20)13-16-8-10-18(21)11-9-16/h8-11,13,19,22,24H,2-7,12,14-15H2,1H3.
What are the key properties of 1-(butylamino)-3-[[2-[(4-chlorophenyl)methylidene]cyclohexylidene]amino]oxypropan-2-ol?
1-(butylamino)-3-[[2-[(4-chlorophenyl)methylidene]cyclohexylidene]amino]oxypropan-2-ol has a molecular weight of 364.92 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butylamino)-3-[[2-[(4-chlorophenyl)methylidene]cyclohexylidene]amino]oxypropan-2-ol is sourced from PubChem (CID 54014495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).