ethyl N-[4-[but-2-ynyl-[(4-fluorophenyl)methyl]amino]-2-(ethoxycarbonylamino)phenyl]carbamate

C23H26FN3O4 — CID 71558372

IUPACethyl N-[4-[but-2-ynyl-[(4-fluorophenyl)methyl]amino]-2-(ethoxycarbonylamino)phenyl]carbamate
SMILESCC#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OCC)c(NC(=O)OCC)c1
InChIInChI=1S/C23H26FN3O4/c1-4-7-14-27(16-17-8-10-18(24)11-9-17)19-12-13-20(25-22(28)30-5-2)21(15-19)26-23(29)31-6-3/h8-13,15H,5-6,14,16H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyPFMXURUCQDIBDF-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.99
Rot. Bonds8

About ethyl N-[4-[but-2-ynyl-[(4-fluorophenyl)methyl]amino]-2-(ethoxycarbonylamino)phenyl]carbamate

ethyl N-[4-[but-2-ynyl-[(4-fluorophenyl)methyl]amino]-2-(ethoxycarbonylamino)phenyl]carbamate (PubChem CID 71558372) has the molecular formula C23H26FN3O4 and a molecular weight of 427.48 g/mol. Its IUPAC name is ethyl N-[4-[but-2-ynyl-[(4-fluorophenyl)methyl]amino]-2-(ethoxycarbonylamino)phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[but-2-ynyl-[(4-fluorophenyl)methyl]amino]-2-(ethoxycarbonylamino)phenyl]carbamate
PubChem CID71558372
Molecular FormulaC23H26FN3O4
Molecular Weight427.48 g/mol
Exact Mass427.19
IUPAC Nameethyl N-[4-[but-2-ynyl-[(4-fluorophenyl)methyl]amino]-2-(ethoxycarbonylamino)phenyl]carbamate
SMILESCC#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OCC)c(NC(=O)OCC)c1
InChIInChI=1S/C23H26FN3O4/c1-4-7-14-27(16-17-8-10-18(24)11-9-17)19-12-13-20(25-22(28)30-5-2)21(15-19)26-23(29)31-6-3/h8-13,15H,5-6,14,16H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyPFMXURUCQDIBDF-UHFFFAOYSA-N
XLogP4.99
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(propoxycarbonylamino)phenyl]carbamate
CID 155560988
methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)phenyl]carbamate
CID 71558371
ethyl N-[2-amino-6-(4-fluoro-N-methylanilino)-3-pyridinyl]carbamate
CID 66509094
ethyl N-[4-[(4-fluoroanilino)methyl]-2-methylphenyl]carbamate
CID 10266902
ethyl N-[4-(4-fluoro-N-methylanilino)-2-nitrophenyl]carbamate
CID 90017833
propyl N-[4-[(4-fluorophenyl)methyl-methylamino]-2-methoxyphenyl]carbamate
CID 10247026
methyl N-[2-cyano-4-[(4-fluorophenyl)methyl-[4-[5-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)-3-methylphenyl]but-2-ynyl]amino]phenyl]carbamate
CID 134515388
benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-[(4-fluorophenyl)methyl]carbamate
CID 134489838
ethyl N-[2-amino-4-[(4-fluoro-N-[3-(trifluoromethyl)phenyl]anilino)methyl]phenyl]carbamate
CID 69266372
ethyl N-[2-amino-6-[(4-fluorophenyl)methyl]-3-pyridinyl]carbamate
CID 141275396
ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;hydrochloride
CID 10020110
(2S,3S,4S,5R,6R)-6-[2-(ethoxycarbonylamino)-5-(4-fluoro-N-methylanilino)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131699227

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[but-2-ynyl-[(4-fluorophenyl)methyl]amino]-2-(ethoxycarbonylamino)phenyl]carbamate?
The IUPAC name of ethyl N-[4-[but-2-ynyl-[(4-fluorophenyl)methyl]amino]-2-(ethoxycarbonylamino)phenyl]carbamate (CID 71558372) is ethyl N-[4-[but-2-ynyl-[(4-fluorophenyl)methyl]amino]-2-(ethoxycarbonylamino)phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-[but-2-ynyl-[(4-fluorophenyl)methyl]amino]-2-(ethoxycarbonylamino)phenyl]carbamate?
The canonical SMILES for ethyl N-[4-[but-2-ynyl-[(4-fluorophenyl)methyl]amino]-2-(ethoxycarbonylamino)phenyl]carbamate is CC#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OCC)c(NC(=O)OCC)c1.
What is the InChIKey of ethyl N-[4-[but-2-ynyl-[(4-fluorophenyl)methyl]amino]-2-(ethoxycarbonylamino)phenyl]carbamate?
The InChIKey is PFMXURUCQDIBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4/c1-4-7-14-27(16-17-8-10-18(24)11-9-17)19-12-13-20(25-22(28)30-5-2)21(15-19)26-23(29)31-6-3/h8-13,15H,5-6,14,16H2,1-3H3,(H,25,28)(H,26,29).
What are the key properties of ethyl N-[4-[but-2-ynyl-[(4-fluorophenyl)methyl]amino]-2-(ethoxycarbonylamino)phenyl]carbamate?
ethyl N-[4-[but-2-ynyl-[(4-fluorophenyl)methyl]amino]-2-(ethoxycarbonylamino)phenyl]carbamate has a molecular weight of 427.48 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[but-2-ynyl-[(4-fluorophenyl)methyl]amino]-2-(ethoxycarbonylamino)phenyl]carbamate is sourced from PubChem (CID 71558372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).