1-[(Z,2E)-2-(2-fluoroprop-2-enylidene)hex-3-enyl]-3-(1-methylpiperidin-4-yl)urea

C16H26FN3O — CID 143176535

IUPAC1-[(Z,2E)-2-(2-fluoroprop-2-enylidene)hex-3-enyl]-3-(1-methylpiperidin-4-yl)urea
SMILESC=C(F)/C=C(\C=C/CC)CNC(=O)NC1CCN(C)CC1
InChIInChI=1S/C16H26FN3O/c1-4-5-6-14(11-13(2)17)12-18-16(21)19-15-7-9-20(3)10-8-15/h5-6,11,15H,2,4,7-10,12H2,1,3H3,(H2,18,19,21)/b6-5-,14-11+
InChIKeySZMYFLNWKDJDPD-OQSGZJJPSA-N
MW295.40 g/mol
LogP2.76
Rot. Bonds6

About 1-[(Z,2E)-2-(2-fluoroprop-2-enylidene)hex-3-enyl]-3-(1-methylpiperidin-4-yl)urea

1-[(Z,2E)-2-(2-fluoroprop-2-enylidene)hex-3-enyl]-3-(1-methylpiperidin-4-yl)urea (PubChem CID 143176535) has the molecular formula C16H26FN3O and a molecular weight of 295.40 g/mol. Its IUPAC name is 1-[(Z,2E)-2-(2-fluoroprop-2-enylidene)hex-3-enyl]-3-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[(Z,2E)-2-(2-fluoroprop-2-enylidene)hex-3-enyl]-3-(1-methylpiperidin-4-yl)urea
PubChem CID143176535
Molecular FormulaC16H26FN3O
Molecular Weight295.40 g/mol
Exact Mass295.21
IUPAC Name1-[(Z,2E)-2-(2-fluoroprop-2-enylidene)hex-3-enyl]-3-(1-methylpiperidin-4-yl)urea
SMILESC=C(F)/C=C(\C=C/CC)CNC(=O)NC1CCN(C)CC1
InChIInChI=1S/C16H26FN3O/c1-4-5-6-14(11-13(2)17)12-18-16(21)19-15-7-9-20(3)10-8-15/h5-6,11,15H,2,4,7-10,12H2,1,3H3,(H2,18,19,21)/b6-5-,14-11+
InChIKeySZMYFLNWKDJDPD-OQSGZJJPSA-N
XLogP2.76
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.76
H-Bond Donors ≤ 52
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-[(Z,2E)-2-(2-fluoroprop-2-enylidene)hex-3-enyl]-3-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 1-[(Z,2E)-2-(2-fluoroprop-2-enylidene)hex-3-enyl]-3-(1-methylpiperidin-4-yl)urea (CID 143176535) is 1-[(Z,2E)-2-(2-fluoroprop-2-enylidene)hex-3-enyl]-3-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[(Z,2E)-2-(2-fluoroprop-2-enylidene)hex-3-enyl]-3-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 1-[(Z,2E)-2-(2-fluoroprop-2-enylidene)hex-3-enyl]-3-(1-methylpiperidin-4-yl)urea is C=C(F)/C=C(\C=C/CC)CNC(=O)NC1CCN(C)CC1.
What is the InChIKey of 1-[(Z,2E)-2-(2-fluoroprop-2-enylidene)hex-3-enyl]-3-(1-methylpiperidin-4-yl)urea?
The InChIKey is SZMYFLNWKDJDPD-OQSGZJJPSA-N. The full InChI is InChI=1S/C16H26FN3O/c1-4-5-6-14(11-13(2)17)12-18-16(21)19-15-7-9-20(3)10-8-15/h5-6,11,15H,2,4,7-10,12H2,1,3H3,(H2,18,19,21)/b6-5-,14-11+.
What are the key properties of 1-[(Z,2E)-2-(2-fluoroprop-2-enylidene)hex-3-enyl]-3-(1-methylpiperidin-4-yl)urea?
1-[(Z,2E)-2-(2-fluoroprop-2-enylidene)hex-3-enyl]-3-(1-methylpiperidin-4-yl)urea has a molecular weight of 295.40 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z,2E)-2-(2-fluoroprop-2-enylidene)hex-3-enyl]-3-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 143176535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).