benzyl N-[2-[3-(diaminomethylideneamino)-2-fluorophenyl]-2-methylpropyl]carbamate

C19H23FN4O2 — CID 91164513

IUPACbenzyl N-[2-[3-(diaminomethylideneamino)-2-fluorophenyl]-2-methylpropyl]carbamate
SMILESCC(C)(CNC(=O)OCc1ccccc1)c1cccc(N=C(N)N)c1F
InChIInChI=1S/C19H23FN4O2/c1-19(2,14-9-6-10-15(16(14)20)24-17(21)22)12-23-18(25)26-11-13-7-4-3-5-8-13/h3-10H,11-12H2,1-2H3,(H,23,25)(H4,21,22,24)
InChIKeyVJDQLXVWDNNYGF-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.93
Rot. Bonds6

About benzyl N-[2-[3-(diaminomethylideneamino)-2-fluorophenyl]-2-methylpropyl]carbamate

benzyl N-[2-[3-(diaminomethylideneamino)-2-fluorophenyl]-2-methylpropyl]carbamate (PubChem CID 91164513) has the molecular formula C19H23FN4O2 and a molecular weight of 358.42 g/mol. Its IUPAC name is benzyl N-[2-[3-(diaminomethylideneamino)-2-fluorophenyl]-2-methylpropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[3-(diaminomethylideneamino)-2-fluorophenyl]-2-methylpropyl]carbamate
PubChem CID91164513
Molecular FormulaC19H23FN4O2
Molecular Weight358.42 g/mol
Exact Mass358.18
IUPAC Namebenzyl N-[2-[3-(diaminomethylideneamino)-2-fluorophenyl]-2-methylpropyl]carbamate
SMILESCC(C)(CNC(=O)OCc1ccccc1)c1cccc(N=C(N)N)c1F
InChIInChI=1S/C19H23FN4O2/c1-19(2,14-9-6-10-15(16(14)20)24-17(21)22)12-23-18(25)26-11-13-7-4-3-5-8-13/h3-10H,11-12H2,1-2H3,(H,23,25)(H4,21,22,24)
InChIKeyVJDQLXVWDNNYGF-UHFFFAOYSA-N
XLogP2.93
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 benzyl N-[2-[3-(diaminomethylideneamino)-2-fluorophenyl]-2-methylpropyl]carbamate?
The IUPAC name of benzyl N-[2-[3-(diaminomethylideneamino)-2-fluorophenyl]-2-methylpropyl]carbamate (CID 91164513) is benzyl N-[2-[3-(diaminomethylideneamino)-2-fluorophenyl]-2-methylpropyl]carbamate.
What is the SMILES notation for benzyl N-[2-[3-(diaminomethylideneamino)-2-fluorophenyl]-2-methylpropyl]carbamate?
The canonical SMILES for benzyl N-[2-[3-(diaminomethylideneamino)-2-fluorophenyl]-2-methylpropyl]carbamate is CC(C)(CNC(=O)OCc1ccccc1)c1cccc(N=C(N)N)c1F.
What is the InChIKey of benzyl N-[2-[3-(diaminomethylideneamino)-2-fluorophenyl]-2-methylpropyl]carbamate?
The InChIKey is VJDQLXVWDNNYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O2/c1-19(2,14-9-6-10-15(16(14)20)24-17(21)22)12-23-18(25)26-11-13-7-4-3-5-8-13/h3-10H,11-12H2,1-2H3,(H,23,25)(H4,21,22,24).
What are the key properties of benzyl N-[2-[3-(diaminomethylideneamino)-2-fluorophenyl]-2-methylpropyl]carbamate?
benzyl N-[2-[3-(diaminomethylideneamino)-2-fluorophenyl]-2-methylpropyl]carbamate has a molecular weight of 358.42 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[3-(diaminomethylideneamino)-2-fluorophenyl]-2-methylpropyl]carbamate is sourced from PubChem (CID 91164513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).