1-[2-[(1E,4E,6Z)-5-methoxycycloocta-1,4,6-trien-1-yl]ethyl]-3-[(3E)-penta-1,3-dien-3-yl]urea

C17H24N2O2 — CID 156824587

IUPAC1-[2-[(1E,4E,6Z)-5-methoxycycloocta-1,4,6-trien-1-yl]ethyl]-3-[(3E)-penta-1,3-dien-3-yl]urea
SMILESC=C/C(=C\C)NC(=O)NCC/C1=C/C/C=C(OC)\C=C/C1
InChIInChI=1S/C17H24N2O2/c1-4-15(5-2)19-17(20)18-13-12-14-8-6-10-16(21-3)11-7-9-14/h4-6,9-11H,1,7-8,12-13H2,2-3H3,(H2,18,19,20)/b10-6-,14-9+,15-5+,16-11+
InChIKeyNUTXITUYUNQPHN-CZGSXKBUSA-N
MW288.39 g/mol
LogP3.57
Rot. Bonds6

About 1-[2-[(1E,4E,6Z)-5-methoxycycloocta-1,4,6-trien-1-yl]ethyl]-3-[(3E)-penta-1,3-dien-3-yl]urea

1-[2-[(1E,4E,6Z)-5-methoxycycloocta-1,4,6-trien-1-yl]ethyl]-3-[(3E)-penta-1,3-dien-3-yl]urea (PubChem CID 156824587) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-[2-[(1E,4E,6Z)-5-methoxycycloocta-1,4,6-trien-1-yl]ethyl]-3-[(3E)-penta-1,3-dien-3-yl]urea.

Molecular Properties

Compound Name1-[2-[(1E,4E,6Z)-5-methoxycycloocta-1,4,6-trien-1-yl]ethyl]-3-[(3E)-penta-1,3-dien-3-yl]urea
PubChem CID156824587
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name1-[2-[(1E,4E,6Z)-5-methoxycycloocta-1,4,6-trien-1-yl]ethyl]-3-[(3E)-penta-1,3-dien-3-yl]urea
SMILESC=C/C(=C\C)NC(=O)NCC/C1=C/C/C=C(OC)\C=C/C1
InChIInChI=1S/C17H24N2O2/c1-4-15(5-2)19-17(20)18-13-12-14-8-6-10-16(21-3)11-7-9-14/h4-6,9-11H,1,7-8,12-13H2,2-3H3,(H2,18,19,20)/b10-6-,14-9+,15-5+,16-11+
InChIKeyNUTXITUYUNQPHN-CZGSXKBUSA-N
XLogP3.57
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1E,4E,6Z)-5-methoxycycloocta-1,4,6-trien-1-yl]ethyl]-3-[(3E)-penta-1,3-dien-3-yl]urea?
The IUPAC name of 1-[2-[(1E,4E,6Z)-5-methoxycycloocta-1,4,6-trien-1-yl]ethyl]-3-[(3E)-penta-1,3-dien-3-yl]urea (CID 156824587) is 1-[2-[(1E,4E,6Z)-5-methoxycycloocta-1,4,6-trien-1-yl]ethyl]-3-[(3E)-penta-1,3-dien-3-yl]urea.
What is the SMILES notation for 1-[2-[(1E,4E,6Z)-5-methoxycycloocta-1,4,6-trien-1-yl]ethyl]-3-[(3E)-penta-1,3-dien-3-yl]urea?
The canonical SMILES for 1-[2-[(1E,4E,6Z)-5-methoxycycloocta-1,4,6-trien-1-yl]ethyl]-3-[(3E)-penta-1,3-dien-3-yl]urea is C=C/C(=C\C)NC(=O)NCC/C1=C/C/C=C(OC)\C=C/C1.
What is the InChIKey of 1-[2-[(1E,4E,6Z)-5-methoxycycloocta-1,4,6-trien-1-yl]ethyl]-3-[(3E)-penta-1,3-dien-3-yl]urea?
The InChIKey is NUTXITUYUNQPHN-CZGSXKBUSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-4-15(5-2)19-17(20)18-13-12-14-8-6-10-16(21-3)11-7-9-14/h4-6,9-11H,1,7-8,12-13H2,2-3H3,(H2,18,19,20)/b10-6-,14-9+,15-5+,16-11+.
What are the key properties of 1-[2-[(1E,4E,6Z)-5-methoxycycloocta-1,4,6-trien-1-yl]ethyl]-3-[(3E)-penta-1,3-dien-3-yl]urea?
1-[2-[(1E,4E,6Z)-5-methoxycycloocta-1,4,6-trien-1-yl]ethyl]-3-[(3E)-penta-1,3-dien-3-yl]urea has a molecular weight of 288.39 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1E,4E,6Z)-5-methoxycycloocta-1,4,6-trien-1-yl]ethyl]-3-[(3E)-penta-1,3-dien-3-yl]urea is sourced from PubChem (CID 156824587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).