1-[(3E,5E)-6-aminohepta-3,5-dien-3-yl]-4-[(3E)-4-chlorohexa-3,5-dienyl]piperidin-4-ol

C18H29ClN2O — CID 89154092

IUPAC1-[(3E,5E)-6-aminohepta-3,5-dien-3-yl]-4-[(3E)-4-chlorohexa-3,5-dienyl]piperidin-4-ol
SMILESC=C/C(Cl)=C\CCC1(O)CCN(/C(=C/C=C(\C)N)CC)CC1
InChIInChI=1S/C18H29ClN2O/c1-4-16(19)7-6-10-18(22)11-13-21(14-12-18)17(5-2)9-8-15(3)20/h4,7-9,22H,1,5-6,10-14,20H2,2-3H3/b15-8+,16-7+,17-9+
InChIKeyCXRDSTGUYAWALH-DSHNRZJOSA-N
MW324.90 g/mol
LogP4.06
Rot. Bonds7

About 1-[(3E,5E)-6-aminohepta-3,5-dien-3-yl]-4-[(3E)-4-chlorohexa-3,5-dienyl]piperidin-4-ol

1-[(3E,5E)-6-aminohepta-3,5-dien-3-yl]-4-[(3E)-4-chlorohexa-3,5-dienyl]piperidin-4-ol (PubChem CID 89154092) has the molecular formula C18H29ClN2O and a molecular weight of 324.90 g/mol. Its IUPAC name is 1-[(3E,5E)-6-aminohepta-3,5-dien-3-yl]-4-[(3E)-4-chlorohexa-3,5-dienyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[(3E,5E)-6-aminohepta-3,5-dien-3-yl]-4-[(3E)-4-chlorohexa-3,5-dienyl]piperidin-4-ol
PubChem CID89154092
Molecular FormulaC18H29ClN2O
Molecular Weight324.90 g/mol
Exact Mass324.20
IUPAC Name1-[(3E,5E)-6-aminohepta-3,5-dien-3-yl]-4-[(3E)-4-chlorohexa-3,5-dienyl]piperidin-4-ol
SMILESC=C/C(Cl)=C\CCC1(O)CCN(/C(=C/C=C(\C)N)CC)CC1
InChIInChI=1S/C18H29ClN2O/c1-4-16(19)7-6-10-18(22)11-13-21(14-12-18)17(5-2)9-8-15(3)20/h4,7-9,22H,1,5-6,10-14,20H2,2-3H3/b15-8+,16-7+,17-9+
InChIKeyCXRDSTGUYAWALH-DSHNRZJOSA-N
XLogP4.06
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.90
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5E)-6-aminohepta-3,5-dien-3-yl]-4-[(3E)-4-chlorohexa-3,5-dienyl]piperidin-4-ol?
The IUPAC name of 1-[(3E,5E)-6-aminohepta-3,5-dien-3-yl]-4-[(3E)-4-chlorohexa-3,5-dienyl]piperidin-4-ol (CID 89154092) is 1-[(3E,5E)-6-aminohepta-3,5-dien-3-yl]-4-[(3E)-4-chlorohexa-3,5-dienyl]piperidin-4-ol.
What is the SMILES notation for 1-[(3E,5E)-6-aminohepta-3,5-dien-3-yl]-4-[(3E)-4-chlorohexa-3,5-dienyl]piperidin-4-ol?
The canonical SMILES for 1-[(3E,5E)-6-aminohepta-3,5-dien-3-yl]-4-[(3E)-4-chlorohexa-3,5-dienyl]piperidin-4-ol is C=C/C(Cl)=C\CCC1(O)CCN(/C(=C/C=C(\C)N)CC)CC1.
What is the InChIKey of 1-[(3E,5E)-6-aminohepta-3,5-dien-3-yl]-4-[(3E)-4-chlorohexa-3,5-dienyl]piperidin-4-ol?
The InChIKey is CXRDSTGUYAWALH-DSHNRZJOSA-N. The full InChI is InChI=1S/C18H29ClN2O/c1-4-16(19)7-6-10-18(22)11-13-21(14-12-18)17(5-2)9-8-15(3)20/h4,7-9,22H,1,5-6,10-14,20H2,2-3H3/b15-8+,16-7+,17-9+.
What are the key properties of 1-[(3E,5E)-6-aminohepta-3,5-dien-3-yl]-4-[(3E)-4-chlorohexa-3,5-dienyl]piperidin-4-ol?
1-[(3E,5E)-6-aminohepta-3,5-dien-3-yl]-4-[(3E)-4-chlorohexa-3,5-dienyl]piperidin-4-ol has a molecular weight of 324.90 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5E)-6-aminohepta-3,5-dien-3-yl]-4-[(3E)-4-chlorohexa-3,5-dienyl]piperidin-4-ol is sourced from PubChem (CID 89154092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).