1-amino-3-[3-cyclopropyl-2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1-methylurea

C21H24F2N4O2 — CID 144635528

IUPAC1-amino-3-[3-cyclopropyl-2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1-methylurea
SMILESCC(=NOCc1c(NC(=O)N(C)N)cccc1C1CC1)c1cccc(C(F)F)c1
InChIInChI=1S/C21H24F2N4O2/c1-13(15-5-3-6-16(11-15)20(22)23)26-29-12-18-17(14-9-10-14)7-4-8-19(18)25-21(28)27(2)24/h3-8,11,14,20H,9-10,12,24H2,1-2H3,(H,25,28)
InChIKeyYKSGCFUDKTXDGN-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.78
Rot. Bonds7

About 1-amino-3-[3-cyclopropyl-2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1-methylurea

1-amino-3-[3-cyclopropyl-2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1-methylurea (PubChem CID 144635528) has the molecular formula C21H24F2N4O2 and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-amino-3-[3-cyclopropyl-2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1-methylurea.

Molecular Properties

Compound Name1-amino-3-[3-cyclopropyl-2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1-methylurea
PubChem CID144635528
Molecular FormulaC21H24F2N4O2
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name1-amino-3-[3-cyclopropyl-2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1-methylurea
SMILESCC(=NOCc1c(NC(=O)N(C)N)cccc1C1CC1)c1cccc(C(F)F)c1
InChIInChI=1S/C21H24F2N4O2/c1-13(15-5-3-6-16(11-15)20(22)23)26-29-12-18-17(14-9-10-14)7-4-8-19(18)25-21(28)27(2)24/h3-8,11,14,20H,9-10,12,24H2,1-2H3,(H,25,28)
InChIKeyYKSGCFUDKTXDGN-UHFFFAOYSA-N
XLogP4.78
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[3-cyclopropyl-2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1-methylurea?
The IUPAC name of 1-amino-3-[3-cyclopropyl-2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1-methylurea (CID 144635528) is 1-amino-3-[3-cyclopropyl-2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1-methylurea.
What is the SMILES notation for 1-amino-3-[3-cyclopropyl-2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1-methylurea?
The canonical SMILES for 1-amino-3-[3-cyclopropyl-2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1-methylurea is CC(=NOCc1c(NC(=O)N(C)N)cccc1C1CC1)c1cccc(C(F)F)c1.
What is the InChIKey of 1-amino-3-[3-cyclopropyl-2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1-methylurea?
The InChIKey is YKSGCFUDKTXDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O2/c1-13(15-5-3-6-16(11-15)20(22)23)26-29-12-18-17(14-9-10-14)7-4-8-19(18)25-21(28)27(2)24/h3-8,11,14,20H,9-10,12,24H2,1-2H3,(H,25,28).
What are the key properties of 1-amino-3-[3-cyclopropyl-2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1-methylurea?
1-amino-3-[3-cyclopropyl-2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1-methylurea has a molecular weight of 402.45 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[3-cyclopropyl-2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1-methylurea is sourced from PubChem (CID 144635528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).