1-[4-[[(2R)-2-ethyl-1λ3-iodacyclohexa-4,6-dien-3-yl]oxymethyl]piperidin-1-yl]propan-1-ol

C16H28INO2 — CID 163444107

IUPAC1-[4-[[(2R)-2-ethyl-1λ3-iodacyclohexa-4,6-dien-3-yl]oxymethyl]piperidin-1-yl]propan-1-ol
SMILESCCC(O)N1CCC(COC2C=CC=I[C@@H]2CC)CC1
InChIInChI=1S/C16H28INO2/c1-3-14-15(6-5-9-17-14)20-12-13-7-10-18(11-8-13)16(19)4-2/h5-6,9,13-16,19H,3-4,7-8,10-12H2,1-2H3/t14-,15?,16?/m1/s1
InChIKeyBBAPNFQVYZTNFT-QQFBHYJXSA-N
MW393.31 g/mol
LogP2.93
Rot. Bonds6

About 1-[4-[[(2R)-2-ethyl-1λ3-iodacyclohexa-4,6-dien-3-yl]oxymethyl]piperidin-1-yl]propan-1-ol

1-[4-[[(2R)-2-ethyl-1λ3-iodacyclohexa-4,6-dien-3-yl]oxymethyl]piperidin-1-yl]propan-1-ol (PubChem CID 163444107) has the molecular formula C16H28INO2 and a molecular weight of 393.31 g/mol. Its IUPAC name is 1-[4-[[(2R)-2-ethyl-1λ3-iodacyclohexa-4,6-dien-3-yl]oxymethyl]piperidin-1-yl]propan-1-ol.

Molecular Properties

Compound Name1-[4-[[(2R)-2-ethyl-1λ3-iodacyclohexa-4,6-dien-3-yl]oxymethyl]piperidin-1-yl]propan-1-ol
PubChem CID163444107
Molecular FormulaC16H28INO2
Molecular Weight393.31 g/mol
Exact Mass393.12
IUPAC Name1-[4-[[(2R)-2-ethyl-1λ3-iodacyclohexa-4,6-dien-3-yl]oxymethyl]piperidin-1-yl]propan-1-ol
SMILESCCC(O)N1CCC(COC2C=CC=I[C@@H]2CC)CC1
InChIInChI=1S/C16H28INO2/c1-3-14-15(6-5-9-17-14)20-12-13-7-10-18(11-8-13)16(19)4-2/h5-6,9,13-16,19H,3-4,7-8,10-12H2,1-2H3/t14-,15?,16?/m1/s1
InChIKeyBBAPNFQVYZTNFT-QQFBHYJXSA-N
XLogP2.93
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-[[(2R)-2-ethyl-1λ3-iodacyclohexa-4,6-dien-3-yl]oxymethyl]piperidin-1-yl]propan-1-ol with MolForge

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Related Compounds

actinium;4-[(E)-1-methoxybut-2-enyl]-1-methylpiperidin-3-ol
CID 20696743
actinium;4-[(E)-3-iodo-1-methoxyprop-2-enyl]-1-methylpiperidin-3-ol
CID 20696745
actinium;4-[(E)-3-(123I)iodo-1-methoxyprop-2-enyl]-1-methylpiperidin-3-ol
CID 59971185
actinium;4-[(E)-3-iodo-1-methoxyprop-2-enyl]-1-methylpiperidin-3-ol;4-[(E)-1-methoxybut-2-enyl]-1-methylpiperidin-3-ol
CID 162076987
4-[(E)-1-methoxybut-2-enyl]-1-methylpiperidin-3-ol
CID 20696744
4-[(E)-3-iodo-1-methoxyprop-2-enyl]-1-methylpiperidin-3-ol
CID 20696746
4-[(E)-3-(123I)iodo-1-methoxyprop-2-enyl]-1-methylpiperidin-3-ol
CID 59971186
1-[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-4-yl]ethanol
CID 109931640

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2R)-2-ethyl-1λ3-iodacyclohexa-4,6-dien-3-yl]oxymethyl]piperidin-1-yl]propan-1-ol?
The IUPAC name of 1-[4-[[(2R)-2-ethyl-1λ3-iodacyclohexa-4,6-dien-3-yl]oxymethyl]piperidin-1-yl]propan-1-ol (CID 163444107) is 1-[4-[[(2R)-2-ethyl-1λ3-iodacyclohexa-4,6-dien-3-yl]oxymethyl]piperidin-1-yl]propan-1-ol.
What is the SMILES notation for 1-[4-[[(2R)-2-ethyl-1λ3-iodacyclohexa-4,6-dien-3-yl]oxymethyl]piperidin-1-yl]propan-1-ol?
The canonical SMILES for 1-[4-[[(2R)-2-ethyl-1λ3-iodacyclohexa-4,6-dien-3-yl]oxymethyl]piperidin-1-yl]propan-1-ol is CCC(O)N1CCC(COC2C=CC=I[C@@H]2CC)CC1.
What is the InChIKey of 1-[4-[[(2R)-2-ethyl-1λ3-iodacyclohexa-4,6-dien-3-yl]oxymethyl]piperidin-1-yl]propan-1-ol?
The InChIKey is BBAPNFQVYZTNFT-QQFBHYJXSA-N. The full InChI is InChI=1S/C16H28INO2/c1-3-14-15(6-5-9-17-14)20-12-13-7-10-18(11-8-13)16(19)4-2/h5-6,9,13-16,19H,3-4,7-8,10-12H2,1-2H3/t14-,15?,16?/m1/s1.
What are the key properties of 1-[4-[[(2R)-2-ethyl-1λ3-iodacyclohexa-4,6-dien-3-yl]oxymethyl]piperidin-1-yl]propan-1-ol?
1-[4-[[(2R)-2-ethyl-1λ3-iodacyclohexa-4,6-dien-3-yl]oxymethyl]piperidin-1-yl]propan-1-ol has a molecular weight of 393.31 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2R)-2-ethyl-1λ3-iodacyclohexa-4,6-dien-3-yl]oxymethyl]piperidin-1-yl]propan-1-ol is sourced from PubChem (CID 163444107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).