[4-[4-[4-(carbamimidoyloxymethyl)-2-fluorophenyl]phenyl]phenyl]methyl carbamimidate

C22H21FN4O2 — CID 91548954

IUPAC[4-[4-[4-(carbamimidoyloxymethyl)-2-fluorophenyl]phenyl]phenyl]methyl carbamimidate
SMILES[H]/N=C(\N)OCc1ccc(-c2ccc(-c3ccc(CO/C(N)=N/[H])cc3F)cc2)cc1
InChIInChI=1S/C22H21FN4O2/c23-20-11-15(13-29-22(26)27)3-10-19(20)18-8-6-17(7-9-18)16-4-1-14(2-5-16)12-28-21(24)25/h1-11H,12-13H2,(H3,24,25)(H3,26,27)
InChIKeyQWZUEUDNAMGDRB-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.98
Rot. Bonds6

About [4-[4-[4-(carbamimidoyloxymethyl)-2-fluorophenyl]phenyl]phenyl]methyl carbamimidate

[4-[4-[4-(carbamimidoyloxymethyl)-2-fluorophenyl]phenyl]phenyl]methyl carbamimidate (PubChem CID 91548954) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is [4-[4-[4-(carbamimidoyloxymethyl)-2-fluorophenyl]phenyl]phenyl]methyl carbamimidate.

Molecular Properties

Compound Name[4-[4-[4-(carbamimidoyloxymethyl)-2-fluorophenyl]phenyl]phenyl]methyl carbamimidate
PubChem CID91548954
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name[4-[4-[4-(carbamimidoyloxymethyl)-2-fluorophenyl]phenyl]phenyl]methyl carbamimidate
SMILES[H]/N=C(\N)OCc1ccc(-c2ccc(-c3ccc(CO/C(N)=N/[H])cc3F)cc2)cc1
InChIInChI=1S/C22H21FN4O2/c23-20-11-15(13-29-22(26)27)3-10-19(20)18-8-6-17(7-9-18)16-4-1-14(2-5-16)12-28-21(24)25/h1-11H,12-13H2,(H3,24,25)(H3,26,27)
InChIKeyQWZUEUDNAMGDRB-UHFFFAOYSA-N
XLogP3.98
TPSA118.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(carbamimidoyloxymethyl)-2-fluorophenyl]phenyl]phenyl]methyl carbamimidate?
The IUPAC name of [4-[4-[4-(carbamimidoyloxymethyl)-2-fluorophenyl]phenyl]phenyl]methyl carbamimidate (CID 91548954) is [4-[4-[4-(carbamimidoyloxymethyl)-2-fluorophenyl]phenyl]phenyl]methyl carbamimidate.
What is the SMILES notation for [4-[4-[4-(carbamimidoyloxymethyl)-2-fluorophenyl]phenyl]phenyl]methyl carbamimidate?
The canonical SMILES for [4-[4-[4-(carbamimidoyloxymethyl)-2-fluorophenyl]phenyl]phenyl]methyl carbamimidate is [H]/N=C(\N)OCc1ccc(-c2ccc(-c3ccc(CO/C(N)=N/[H])cc3F)cc2)cc1.
What is the InChIKey of [4-[4-[4-(carbamimidoyloxymethyl)-2-fluorophenyl]phenyl]phenyl]methyl carbamimidate?
The InChIKey is QWZUEUDNAMGDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c23-20-11-15(13-29-22(26)27)3-10-19(20)18-8-6-17(7-9-18)16-4-1-14(2-5-16)12-28-21(24)25/h1-11H,12-13H2,(H3,24,25)(H3,26,27).
What are the key properties of [4-[4-[4-(carbamimidoyloxymethyl)-2-fluorophenyl]phenyl]phenyl]methyl carbamimidate?
[4-[4-[4-(carbamimidoyloxymethyl)-2-fluorophenyl]phenyl]phenyl]methyl carbamimidate has a molecular weight of 392.43 g/mol, XLogP of 3.98, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(carbamimidoyloxymethyl)-2-fluorophenyl]phenyl]phenyl]methyl carbamimidate is sourced from PubChem (CID 91548954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).