1-(3-ethylheptyl)-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]piperidin-4-amine

C21H38N2 — CID 142237001

IUPAC1-(3-ethylheptyl)-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]piperidin-4-amine
SMILESC=C(/C=C\C=C/C)NC1CCN(CCC(CC)CCCC)CC1
InChIInChI=1S/C21H38N2/c1-5-8-10-11-19(4)22-21-14-17-23(18-15-21)16-13-20(7-3)12-9-6-2/h5,8,10-11,20-22H,4,6-7,9,12-18H2,1-3H3/b8-5-,11-10-
InChIKeyJDXDJBYNVWNIRG-QDKPKGLSSA-N
MW318.55 g/mol
LogP5.29
Rot. Bonds11

About 1-(3-ethylheptyl)-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]piperidin-4-amine

1-(3-ethylheptyl)-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]piperidin-4-amine (PubChem CID 142237001) has the molecular formula C21H38N2 and a molecular weight of 318.55 g/mol. Its IUPAC name is 1-(3-ethylheptyl)-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-(3-ethylheptyl)-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]piperidin-4-amine
PubChem CID142237001
Molecular FormulaC21H38N2
Molecular Weight318.55 g/mol
Exact Mass318.30
IUPAC Name1-(3-ethylheptyl)-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]piperidin-4-amine
SMILESC=C(/C=C\C=C/C)NC1CCN(CCC(CC)CCCC)CC1
InChIInChI=1S/C21H38N2/c1-5-8-10-11-19(4)22-21-14-17-23(18-15-21)16-13-20(7-3)12-9-6-2/h5,8,10-11,20-22H,4,6-7,9,12-18H2,1-3H3/b8-5-,11-10-
InChIKeyJDXDJBYNVWNIRG-QDKPKGLSSA-N
XLogP5.29
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3-ethylheptyl)-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]piperidin-4-amine?
The IUPAC name of 1-(3-ethylheptyl)-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]piperidin-4-amine (CID 142237001) is 1-(3-ethylheptyl)-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]piperidin-4-amine.
What is the SMILES notation for 1-(3-ethylheptyl)-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]piperidin-4-amine?
The canonical SMILES for 1-(3-ethylheptyl)-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]piperidin-4-amine is C=C(/C=C\C=C/C)NC1CCN(CCC(CC)CCCC)CC1.
What is the InChIKey of 1-(3-ethylheptyl)-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]piperidin-4-amine?
The InChIKey is JDXDJBYNVWNIRG-QDKPKGLSSA-N. The full InChI is InChI=1S/C21H38N2/c1-5-8-10-11-19(4)22-21-14-17-23(18-15-21)16-13-20(7-3)12-9-6-2/h5,8,10-11,20-22H,4,6-7,9,12-18H2,1-3H3/b8-5-,11-10-.
What are the key properties of 1-(3-ethylheptyl)-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]piperidin-4-amine?
1-(3-ethylheptyl)-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]piperidin-4-amine has a molecular weight of 318.55 g/mol, XLogP of 5.29, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylheptyl)-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]piperidin-4-amine is sourced from PubChem (CID 142237001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).