1-[(1E)-hepta-1,6-dienyl]-3-piperidin-3-ylurea

C13H23N3O — CID 142180102

IUPAC1-[(1E)-hepta-1,6-dienyl]-3-piperidin-3-ylurea
SMILESC=CCCC/C=C/NC(=O)NC1CCCNC1
InChIInChI=1S/C13H23N3O/c1-2-3-4-5-6-10-15-13(17)16-12-8-7-9-14-11-12/h2,6,10,12,14H,1,3-5,7-9,11H2,(H2,15,16,17)/b10-6+
InChIKeyAUTYXUCPGDTULX-UXBLZVDNSA-N
MW237.35 g/mol
LogP1.91
Rot. Bonds6

About 1-[(1E)-hepta-1,6-dienyl]-3-piperidin-3-ylurea

1-[(1E)-hepta-1,6-dienyl]-3-piperidin-3-ylurea (PubChem CID 142180102) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 1-[(1E)-hepta-1,6-dienyl]-3-piperidin-3-ylurea.

Molecular Properties

Compound Name1-[(1E)-hepta-1,6-dienyl]-3-piperidin-3-ylurea
PubChem CID142180102
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name1-[(1E)-hepta-1,6-dienyl]-3-piperidin-3-ylurea
SMILESC=CCCC/C=C/NC(=O)NC1CCCNC1
InChIInChI=1S/C13H23N3O/c1-2-3-4-5-6-10-15-13(17)16-12-8-7-9-14-11-12/h2,6,10,12,14H,1,3-5,7-9,11H2,(H2,15,16,17)/b10-6+
InChIKeyAUTYXUCPGDTULX-UXBLZVDNSA-N
XLogP1.91
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[(1E)-hepta-1,6-dienyl]-3-piperidin-3-ylurea?
The IUPAC name of 1-[(1E)-hepta-1,6-dienyl]-3-piperidin-3-ylurea (CID 142180102) is 1-[(1E)-hepta-1,6-dienyl]-3-piperidin-3-ylurea.
What is the SMILES notation for 1-[(1E)-hepta-1,6-dienyl]-3-piperidin-3-ylurea?
The canonical SMILES for 1-[(1E)-hepta-1,6-dienyl]-3-piperidin-3-ylurea is C=CCCC/C=C/NC(=O)NC1CCCNC1.
What is the InChIKey of 1-[(1E)-hepta-1,6-dienyl]-3-piperidin-3-ylurea?
The InChIKey is AUTYXUCPGDTULX-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H23N3O/c1-2-3-4-5-6-10-15-13(17)16-12-8-7-9-14-11-12/h2,6,10,12,14H,1,3-5,7-9,11H2,(H2,15,16,17)/b10-6+.
What are the key properties of 1-[(1E)-hepta-1,6-dienyl]-3-piperidin-3-ylurea?
1-[(1E)-hepta-1,6-dienyl]-3-piperidin-3-ylurea has a molecular weight of 237.35 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E)-hepta-1,6-dienyl]-3-piperidin-3-ylurea is sourced from PubChem (CID 142180102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).