1-(2-imidazol-1-ylethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol

C16H27N3O2 — CID 61462710

IUPAC1-(2-imidazol-1-ylethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol
SMILESCC1CC=CCC1COCC(O)CNCCn1ccnc1
InChIInChI=1S/C16H27N3O2/c1-14-4-2-3-5-15(14)11-21-12-16(20)10-17-6-8-19-9-7-18-13-19/h2-3,7,9,13-17,20H,4-6,8,10-12H2,1H3
InChIKeyZKFZAEMLAVEVQZ-UHFFFAOYSA-N
MW293.41 g/mol
LogP1.45
Rot. Bonds9

About 1-(2-imidazol-1-ylethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol

1-(2-imidazol-1-ylethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol (PubChem CID 61462710) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-(2-imidazol-1-ylethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol.

Molecular Properties

Compound Name1-(2-imidazol-1-ylethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol
PubChem CID61462710
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name1-(2-imidazol-1-ylethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol
SMILESCC1CC=CCC1COCC(O)CNCCn1ccnc1
InChIInChI=1S/C16H27N3O2/c1-14-4-2-3-5-15(14)11-21-12-16(20)10-17-6-8-19-9-7-18-13-19/h2-3,7,9,13-17,20H,4-6,8,10-12H2,1H3
InChIKeyZKFZAEMLAVEVQZ-UHFFFAOYSA-N
XLogP1.45
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-imidazol-1-ylethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol?
The IUPAC name of 1-(2-imidazol-1-ylethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol (CID 61462710) is 1-(2-imidazol-1-ylethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol.
What is the SMILES notation for 1-(2-imidazol-1-ylethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol?
The canonical SMILES for 1-(2-imidazol-1-ylethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol is CC1CC=CCC1COCC(O)CNCCn1ccnc1.
What is the InChIKey of 1-(2-imidazol-1-ylethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol?
The InChIKey is ZKFZAEMLAVEVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-14-4-2-3-5-15(14)11-21-12-16(20)10-17-6-8-19-9-7-18-13-19/h2-3,7,9,13-17,20H,4-6,8,10-12H2,1H3.
What are the key properties of 1-(2-imidazol-1-ylethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol?
1-(2-imidazol-1-ylethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol has a molecular weight of 293.41 g/mol, XLogP of 1.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-imidazol-1-ylethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol is sourced from PubChem (CID 61462710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).