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

C20H20FN3O4 — CID 71558371

IUPACmethyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)phenyl]carbamate
SMILESC#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OC)c(NC(=O)OC)c1
InChIInChI=1S/C20H20FN3O4/c1-4-11-24(13-14-5-7-15(21)8-6-14)16-9-10-17(22-19(25)27-2)18(12-16)23-20(26)28-3/h1,5-10,12H,11,13H2,2-3H3,(H,22,25)(H,23,26)
InChIKeyQXLYUSKTAYZSGM-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.82
Rot. Bonds6

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

methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)phenyl]carbamate (PubChem CID 71558371) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)phenyl]carbamate
PubChem CID71558371
Molecular FormulaC20H20FN3O4
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC Namemethyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)phenyl]carbamate
SMILESC#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OC)c(NC(=O)OC)c1
InChIInChI=1S/C20H20FN3O4/c1-4-11-24(13-14-5-7-15(21)8-6-14)16-9-10-17(22-19(25)27-2)18(12-16)23-20(26)28-3/h1,5-10,12H,11,13H2,2-3H3,(H,22,25)(H,23,26)
InChIKeyQXLYUSKTAYZSGM-UHFFFAOYSA-N
XLogP3.82
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.82
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 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]acetate
CID 157257178
ethyl N-[4-[but-2-ynyl-[(4-fluorophenyl)methyl]amino]-2-(ethoxycarbonylamino)phenyl]carbamate
CID 71558372
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
tert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methyl-prop-2-ynylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 140823909
tert-butyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2,6-dimethylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 126705684
potassium;hydride;methane;bis(methyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2,6-dimethylphenyl]acetate);potassiopotassium;hydrochloride
CID 159590551
1-(4,4-difluorocyclohexyl)-2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]ethanone
CID 158932013
propyl N-[4-[(4-fluorophenyl)methyl-methylamino]-2-methoxyphenyl]carbamate
CID 10247026
methyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 113098982
methyl N-[4-[methyl(prop-2-ynyl)amino]phenyl]carbamate
CID 140557883
methyl N-[[4-fluoro-2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
CID 21412487

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)phenyl]carbamate?
The IUPAC name of methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)phenyl]carbamate (CID 71558371) is methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)phenyl]carbamate?
The canonical SMILES for methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)phenyl]carbamate is C#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OC)c(NC(=O)OC)c1.
What is the InChIKey of methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)phenyl]carbamate?
The InChIKey is QXLYUSKTAYZSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4/c1-4-11-24(13-14-5-7-15(21)8-6-14)16-9-10-17(22-19(25)27-2)18(12-16)23-20(26)28-3/h1,5-10,12H,11,13H2,2-3H3,(H,22,25)(H,23,26).
What are the key properties of methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)phenyl]carbamate?
methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)phenyl]carbamate has a molecular weight of 385.40 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)phenyl]carbamate is sourced from PubChem (CID 71558371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).