1-amino-3-[4-fluoro-2-(hydroxymethyl)-3-methylcyclohepta-1,3,6-trien-1-yl]-1-methylurea

C11H16FN3O2 — CID 135190319

IUPAC1-amino-3-[4-fluoro-2-(hydroxymethyl)-3-methylcyclohepta-1,3,6-trien-1-yl]-1-methylurea
SMILESCC1=C(F)CC=CC(NC(=O)N(C)N)=C1CO
InChIInChI=1S/C11H16FN3O2/c1-7-8(6-16)10(5-3-4-9(7)12)14-11(17)15(2)13/h3,5,16H,4,6,13H2,1-2H3,(H,14,17)
InChIKeyKQJULOUNNKLTJX-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.95
Rot. Bonds2

About 1-amino-3-[4-fluoro-2-(hydroxymethyl)-3-methylcyclohepta-1,3,6-trien-1-yl]-1-methylurea

1-amino-3-[4-fluoro-2-(hydroxymethyl)-3-methylcyclohepta-1,3,6-trien-1-yl]-1-methylurea (PubChem CID 135190319) has the molecular formula C11H16FN3O2 and a molecular weight of 241.27 g/mol. Its IUPAC name is 1-amino-3-[4-fluoro-2-(hydroxymethyl)-3-methylcyclohepta-1,3,6-trien-1-yl]-1-methylurea.

Molecular Properties

Compound Name1-amino-3-[4-fluoro-2-(hydroxymethyl)-3-methylcyclohepta-1,3,6-trien-1-yl]-1-methylurea
PubChem CID135190319
Molecular FormulaC11H16FN3O2
Molecular Weight241.27 g/mol
Exact Mass241.12
IUPAC Name1-amino-3-[4-fluoro-2-(hydroxymethyl)-3-methylcyclohepta-1,3,6-trien-1-yl]-1-methylurea
SMILESCC1=C(F)CC=CC(NC(=O)N(C)N)=C1CO
InChIInChI=1S/C11H16FN3O2/c1-7-8(6-16)10(5-3-4-9(7)12)14-11(17)15(2)13/h3,5,16H,4,6,13H2,1-2H3,(H,14,17)
InChIKeyKQJULOUNNKLTJX-UHFFFAOYSA-N
XLogP0.95
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.95
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-amino-3-(4-ethoxyphenyl)-1-methylurea
CID 154129806
1,3-diamino-1-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]-3-methylurea
CID 129110145
1-amino-3-(4-chloro-3-methylphenyl)-1-methylurea
CID 178164527
1-amino-3-[2-(methoxymethyl)-3-methylphenyl]-1-methylurea
CID 129110314
2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-methylacetamide
CID 103552661
(2Z)-2-[[(Z)-but-2-en-2-yl]-methylamino]-5-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-4-methylidenehexa-2,5-dienamide;ethene
CID 143343368
1,3-diamino-1-[3-ethoxy-4-fluoro-2-(hydroxymethyl)phenyl]-3-methylurea
CID 155236373
ethyl 2-[(4-fluorophenyl)carbamoyl-methylamino]acetate
CID 47981222
ethyl N-(2-hydroxycyclohexa-1,5-dien-1-yl)carbamate
CID 173255083
1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea
CID 144597668
1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea;azane
CID 144597667
[2-[(dimethylamino)methyl]cyclopenta-1,4-dien-1-yl]methanol
CID 137194551

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[4-fluoro-2-(hydroxymethyl)-3-methylcyclohepta-1,3,6-trien-1-yl]-1-methylurea?
The IUPAC name of 1-amino-3-[4-fluoro-2-(hydroxymethyl)-3-methylcyclohepta-1,3,6-trien-1-yl]-1-methylurea (CID 135190319) is 1-amino-3-[4-fluoro-2-(hydroxymethyl)-3-methylcyclohepta-1,3,6-trien-1-yl]-1-methylurea.
What is the SMILES notation for 1-amino-3-[4-fluoro-2-(hydroxymethyl)-3-methylcyclohepta-1,3,6-trien-1-yl]-1-methylurea?
The canonical SMILES for 1-amino-3-[4-fluoro-2-(hydroxymethyl)-3-methylcyclohepta-1,3,6-trien-1-yl]-1-methylurea is CC1=C(F)CC=CC(NC(=O)N(C)N)=C1CO.
What is the InChIKey of 1-amino-3-[4-fluoro-2-(hydroxymethyl)-3-methylcyclohepta-1,3,6-trien-1-yl]-1-methylurea?
The InChIKey is KQJULOUNNKLTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3O2/c1-7-8(6-16)10(5-3-4-9(7)12)14-11(17)15(2)13/h3,5,16H,4,6,13H2,1-2H3,(H,14,17).
What are the key properties of 1-amino-3-[4-fluoro-2-(hydroxymethyl)-3-methylcyclohepta-1,3,6-trien-1-yl]-1-methylurea?
1-amino-3-[4-fluoro-2-(hydroxymethyl)-3-methylcyclohepta-1,3,6-trien-1-yl]-1-methylurea has a molecular weight of 241.27 g/mol, XLogP of 0.95, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-fluoro-2-(hydroxymethyl)-3-methylcyclohepta-1,3,6-trien-1-yl]-1-methylurea is sourced from PubChem (CID 135190319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).