1-[3-(ethylamino)propyl]-3-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4,6-trienyl]urea

C14H22F3N3O — CID 87856558

IUPAC1-[3-(ethylamino)propyl]-3-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4,6-trienyl]urea
SMILESC=C/C=C(\C=C/CNC(=O)NCCCNCC)C(F)(F)F
InChIInChI=1S/C14H22F3N3O/c1-3-7-12(14(15,16)17)8-5-10-19-13(21)20-11-6-9-18-4-2/h3,5,7-8,18H,1,4,6,9-11H2,2H3,(H2,19,20,21)/b8-5-,12-7+
InChIKeyVNYLMMKSAGLJJW-VKLFPMIUSA-N
MW305.34 g/mol
LogP2.52
Rot. Bonds9

About 1-[3-(ethylamino)propyl]-3-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4,6-trienyl]urea

1-[3-(ethylamino)propyl]-3-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4,6-trienyl]urea (PubChem CID 87856558) has the molecular formula C14H22F3N3O and a molecular weight of 305.34 g/mol. Its IUPAC name is 1-[3-(ethylamino)propyl]-3-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4,6-trienyl]urea.

Molecular Properties

Compound Name1-[3-(ethylamino)propyl]-3-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4,6-trienyl]urea
PubChem CID87856558
Molecular FormulaC14H22F3N3O
Molecular Weight305.34 g/mol
Exact Mass305.17
IUPAC Name1-[3-(ethylamino)propyl]-3-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4,6-trienyl]urea
SMILESC=C/C=C(\C=C/CNC(=O)NCCCNCC)C(F)(F)F
InChIInChI=1S/C14H22F3N3O/c1-3-7-12(14(15,16)17)8-5-10-19-13(21)20-11-6-9-18-4-2/h3,5,7-8,18H,1,4,6,9-11H2,2H3,(H2,19,20,21)/b8-5-,12-7+
InChIKeyVNYLMMKSAGLJJW-VKLFPMIUSA-N
XLogP2.52
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethylamino)propyl]-3-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4,6-trienyl]urea?
The IUPAC name of 1-[3-(ethylamino)propyl]-3-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4,6-trienyl]urea (CID 87856558) is 1-[3-(ethylamino)propyl]-3-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4,6-trienyl]urea.
What is the SMILES notation for 1-[3-(ethylamino)propyl]-3-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4,6-trienyl]urea?
The canonical SMILES for 1-[3-(ethylamino)propyl]-3-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4,6-trienyl]urea is C=C/C=C(\C=C/CNC(=O)NCCCNCC)C(F)(F)F.
What is the InChIKey of 1-[3-(ethylamino)propyl]-3-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4,6-trienyl]urea?
The InChIKey is VNYLMMKSAGLJJW-VKLFPMIUSA-N. The full InChI is InChI=1S/C14H22F3N3O/c1-3-7-12(14(15,16)17)8-5-10-19-13(21)20-11-6-9-18-4-2/h3,5,7-8,18H,1,4,6,9-11H2,2H3,(H2,19,20,21)/b8-5-,12-7+.
What are the key properties of 1-[3-(ethylamino)propyl]-3-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4,6-trienyl]urea?
1-[3-(ethylamino)propyl]-3-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4,6-trienyl]urea has a molecular weight of 305.34 g/mol, XLogP of 2.52, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(ethylamino)propyl]-3-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4,6-trienyl]urea is sourced from PubChem (CID 87856558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).