ethyl N-[2-(ethoxycarbonylamino)-4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]carbamate

C22H24FN3O4 — CID 90377311

IUPACethyl N-[2-(ethoxycarbonylamino)-4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]carbamate
SMILESC#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OCC)c(NC(=O)OCC)c1
InChIInChI=1S/C22H24FN3O4/c1-4-13-26(15-16-7-9-17(23)10-8-16)18-11-12-19(24-21(27)29-5-2)20(14-18)25-22(28)30-6-3/h1,7-12,14H,5-6,13,15H2,2-3H3,(H,24,27)(H,25,28)
InChIKeyIXCVFHVYOARRRS-UHFFFAOYSA-N
MW413.45 g/mol
LogP4.60
Rot. Bonds8

About ethyl N-[2-(ethoxycarbonylamino)-4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]carbamate

ethyl N-[2-(ethoxycarbonylamino)-4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]carbamate (PubChem CID 90377311) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is ethyl N-[2-(ethoxycarbonylamino)-4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(ethoxycarbonylamino)-4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]carbamate
PubChem CID90377311
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Nameethyl N-[2-(ethoxycarbonylamino)-4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]carbamate
SMILESC#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OCC)c(NC(=O)OCC)c1
InChIInChI=1S/C22H24FN3O4/c1-4-13-26(15-16-7-9-17(23)10-8-16)18-11-12-19(24-21(27)29-5-2)20(14-18)25-22(28)30-6-3/h1,7-12,14H,5-6,13,15H2,2-3H3,(H,24,27)(H,25,28)
InChIKeyIXCVFHVYOARRRS-UHFFFAOYSA-N
XLogP4.60
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(ethoxycarbonylamino)-4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]carbamate?
The IUPAC name of ethyl N-[2-(ethoxycarbonylamino)-4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]carbamate (CID 90377311) is ethyl N-[2-(ethoxycarbonylamino)-4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]carbamate.
What is the SMILES notation for ethyl N-[2-(ethoxycarbonylamino)-4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]carbamate?
The canonical SMILES for ethyl N-[2-(ethoxycarbonylamino)-4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]carbamate is C#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OCC)c(NC(=O)OCC)c1.
What is the InChIKey of ethyl N-[2-(ethoxycarbonylamino)-4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]carbamate?
The InChIKey is IXCVFHVYOARRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-4-13-26(15-16-7-9-17(23)10-8-16)18-11-12-19(24-21(27)29-5-2)20(14-18)25-22(28)30-6-3/h1,7-12,14H,5-6,13,15H2,2-3H3,(H,24,27)(H,25,28).
What are the key properties of ethyl N-[2-(ethoxycarbonylamino)-4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]carbamate?
ethyl N-[2-(ethoxycarbonylamino)-4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]carbamate has a molecular weight of 413.45 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(ethoxycarbonylamino)-4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]carbamate is sourced from PubChem (CID 90377311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).