1-[2-[1-(5-aminopentylamino)ethenyl]piperidin-1-yl]hexan-1-one

C18H35N3O — CID 89301562

IUPAC1-[2-[1-(5-aminopentylamino)ethenyl]piperidin-1-yl]hexan-1-one
SMILESC=C(NCCCCCN)C1CCCCN1C(=O)CCCCC
InChIInChI=1S/C18H35N3O/c1-3-4-6-12-18(22)21-15-10-7-11-17(21)16(2)20-14-9-5-8-13-19/h17,20H,2-15,19H2,1H3
InChIKeyBSEAUTMDNZHCNN-UHFFFAOYSA-N
MW309.50 g/mol
LogP3.18
Rot. Bonds11

About 1-[2-[1-(5-aminopentylamino)ethenyl]piperidin-1-yl]hexan-1-one

1-[2-[1-(5-aminopentylamino)ethenyl]piperidin-1-yl]hexan-1-one (PubChem CID 89301562) has the molecular formula C18H35N3O and a molecular weight of 309.50 g/mol. Its IUPAC name is 1-[2-[1-(5-aminopentylamino)ethenyl]piperidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[2-[1-(5-aminopentylamino)ethenyl]piperidin-1-yl]hexan-1-one
PubChem CID89301562
Molecular FormulaC18H35N3O
Molecular Weight309.50 g/mol
Exact Mass309.28
IUPAC Name1-[2-[1-(5-aminopentylamino)ethenyl]piperidin-1-yl]hexan-1-one
SMILESC=C(NCCCCCN)C1CCCCN1C(=O)CCCCC
InChIInChI=1S/C18H35N3O/c1-3-4-6-12-18(22)21-15-10-7-11-17(21)16(2)20-14-9-5-8-13-19/h17,20H,2-15,19H2,1H3
InChIKeyBSEAUTMDNZHCNN-UHFFFAOYSA-N
XLogP3.18
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.50
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(5-aminopentylamino)ethenyl]piperidin-1-yl]hexan-1-one?
The IUPAC name of 1-[2-[1-(5-aminopentylamino)ethenyl]piperidin-1-yl]hexan-1-one (CID 89301562) is 1-[2-[1-(5-aminopentylamino)ethenyl]piperidin-1-yl]hexan-1-one.
What is the SMILES notation for 1-[2-[1-(5-aminopentylamino)ethenyl]piperidin-1-yl]hexan-1-one?
The canonical SMILES for 1-[2-[1-(5-aminopentylamino)ethenyl]piperidin-1-yl]hexan-1-one is C=C(NCCCCCN)C1CCCCN1C(=O)CCCCC.
What is the InChIKey of 1-[2-[1-(5-aminopentylamino)ethenyl]piperidin-1-yl]hexan-1-one?
The InChIKey is BSEAUTMDNZHCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O/c1-3-4-6-12-18(22)21-15-10-7-11-17(21)16(2)20-14-9-5-8-13-19/h17,20H,2-15,19H2,1H3.
What are the key properties of 1-[2-[1-(5-aminopentylamino)ethenyl]piperidin-1-yl]hexan-1-one?
1-[2-[1-(5-aminopentylamino)ethenyl]piperidin-1-yl]hexan-1-one has a molecular weight of 309.50 g/mol, XLogP of 3.18, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(5-aminopentylamino)ethenyl]piperidin-1-yl]hexan-1-one is sourced from PubChem (CID 89301562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).