1,3-diamino-1-[2-[(E)-2-(3-fluoro-2-methylphenyl)ethenyl]-3-methylphenyl]-3-methylurea

C18H21FN4O — CID 144838080

IUPAC1,3-diamino-1-[2-[(E)-2-(3-fluoro-2-methylphenyl)ethenyl]-3-methylphenyl]-3-methylurea
SMILESCc1cccc(N(N)C(=O)N(C)N)c1/C=C/c1cccc(F)c1C
InChIInChI=1S/C18H21FN4O/c1-12-6-4-9-17(23(21)18(24)22(3)20)15(12)11-10-14-7-5-8-16(19)13(14)2/h4-11H,20-21H2,1-3H3/b11-10+
InChIKeyWLMNAUQXLKWSBJ-ZHACJKMWSA-N
MW328.39 g/mol
LogP3.22
Rot. Bonds3

About 1,3-diamino-1-[2-[(E)-2-(3-fluoro-2-methylphenyl)ethenyl]-3-methylphenyl]-3-methylurea

1,3-diamino-1-[2-[(E)-2-(3-fluoro-2-methylphenyl)ethenyl]-3-methylphenyl]-3-methylurea (PubChem CID 144838080) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is 1,3-diamino-1-[2-[(E)-2-(3-fluoro-2-methylphenyl)ethenyl]-3-methylphenyl]-3-methylurea.

Molecular Properties

Compound Name1,3-diamino-1-[2-[(E)-2-(3-fluoro-2-methylphenyl)ethenyl]-3-methylphenyl]-3-methylurea
PubChem CID144838080
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name1,3-diamino-1-[2-[(E)-2-(3-fluoro-2-methylphenyl)ethenyl]-3-methylphenyl]-3-methylurea
SMILESCc1cccc(N(N)C(=O)N(C)N)c1/C=C/c1cccc(F)c1C
InChIInChI=1S/C18H21FN4O/c1-12-6-4-9-17(23(21)18(24)22(3)20)15(12)11-10-14-7-5-8-16(19)13(14)2/h4-11H,20-21H2,1-3H3/b11-10+
InChIKeyWLMNAUQXLKWSBJ-ZHACJKMWSA-N
XLogP3.22
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[2-[(E)-2-(3-fluoro-2-methylphenyl)ethenyl]-3-methylphenyl]-3-methylurea?
The IUPAC name of 1,3-diamino-1-[2-[(E)-2-(3-fluoro-2-methylphenyl)ethenyl]-3-methylphenyl]-3-methylurea (CID 144838080) is 1,3-diamino-1-[2-[(E)-2-(3-fluoro-2-methylphenyl)ethenyl]-3-methylphenyl]-3-methylurea.
What is the SMILES notation for 1,3-diamino-1-[2-[(E)-2-(3-fluoro-2-methylphenyl)ethenyl]-3-methylphenyl]-3-methylurea?
The canonical SMILES for 1,3-diamino-1-[2-[(E)-2-(3-fluoro-2-methylphenyl)ethenyl]-3-methylphenyl]-3-methylurea is Cc1cccc(N(N)C(=O)N(C)N)c1/C=C/c1cccc(F)c1C.
What is the InChIKey of 1,3-diamino-1-[2-[(E)-2-(3-fluoro-2-methylphenyl)ethenyl]-3-methylphenyl]-3-methylurea?
The InChIKey is WLMNAUQXLKWSBJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H21FN4O/c1-12-6-4-9-17(23(21)18(24)22(3)20)15(12)11-10-14-7-5-8-16(19)13(14)2/h4-11H,20-21H2,1-3H3/b11-10+.
What are the key properties of 1,3-diamino-1-[2-[(E)-2-(3-fluoro-2-methylphenyl)ethenyl]-3-methylphenyl]-3-methylurea?
1,3-diamino-1-[2-[(E)-2-(3-fluoro-2-methylphenyl)ethenyl]-3-methylphenyl]-3-methylurea has a molecular weight of 328.39 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[2-[(E)-2-(3-fluoro-2-methylphenyl)ethenyl]-3-methylphenyl]-3-methylurea is sourced from PubChem (CID 144838080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).