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

C24H28FN3O4 — CID 155560988

IUPACpropyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(propoxycarbonylamino)phenyl]carbamate
SMILESC#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OCCC)c(NC(=O)OCCC)c1
InChIInChI=1S/C24H28FN3O4/c1-4-13-28(17-18-7-9-19(25)10-8-18)20-11-12-21(26-23(29)31-14-5-2)22(16-20)27-24(30)32-15-6-3/h1,7-12,16H,5-6,13-15,17H2,2-3H3,(H,26,29)(H,27,30)
InChIKeyMQVFJCQAXLHYPM-UHFFFAOYSA-N
MW441.50 g/mol
LogP5.38
Rot. Bonds10

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

propyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(propoxycarbonylamino)phenyl]carbamate (PubChem CID 155560988) has the molecular formula C24H28FN3O4 and a molecular weight of 441.50 g/mol. Its IUPAC name is propyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(propoxycarbonylamino)phenyl]carbamate.

Molecular Properties

Compound Namepropyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(propoxycarbonylamino)phenyl]carbamate
PubChem CID155560988
Molecular FormulaC24H28FN3O4
Molecular Weight441.50 g/mol
Exact Mass441.21
IUPAC Namepropyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(propoxycarbonylamino)phenyl]carbamate
SMILESC#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OCCC)c(NC(=O)OCCC)c1
InChIInChI=1S/C24H28FN3O4/c1-4-13-28(17-18-7-9-19(25)10-8-18)20-11-12-21(26-23(29)31-14-5-2)22(16-20)27-24(30)32-15-6-3/h1,7-12,16H,5-6,13-15,17H2,2-3H3,(H,26,29)(H,27,30)
InChIKeyMQVFJCQAXLHYPM-UHFFFAOYSA-N
XLogP5.38
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.50
LogP ≤ 55.38
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

methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)phenyl]carbamate
CID 71558371
ethyl N-[4-[but-2-ynyl-[(4-fluorophenyl)methyl]amino]-2-(ethoxycarbonylamino)phenyl]carbamate
CID 71558372
propyl N-[4-[(4-fluorophenyl)methyl-methylamino]-2-methoxyphenyl]carbamate
CID 10247026
methyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]acetate
CID 157257178
tert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methyl-prop-2-ynylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 140823909
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-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2,6-dimethylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 126705684
propyl N-[2-bromo-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]carbamate
CID 67267168
potassium;hydride;methane;bis(methyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2,6-dimethylphenyl]acetate);potassiopotassium;hydrochloride
CID 159590551
propyl N-[2-bromo-4-[(4-tert-butylphenyl)methyl-methylamino]phenyl]carbamate
CID 67268375
1-(4,4-difluorocyclohexyl)-2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]ethanone
CID 158932013
2-(propoxycarbonylamino)-5-propylbenzoic acid
CID 19845672

Frequently Asked Questions

What is the IUPAC name of propyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(propoxycarbonylamino)phenyl]carbamate?
The IUPAC name of propyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(propoxycarbonylamino)phenyl]carbamate (CID 155560988) is propyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(propoxycarbonylamino)phenyl]carbamate.
What is the SMILES notation for propyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(propoxycarbonylamino)phenyl]carbamate?
The canonical SMILES for propyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(propoxycarbonylamino)phenyl]carbamate is C#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OCCC)c(NC(=O)OCCC)c1.
What is the InChIKey of propyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(propoxycarbonylamino)phenyl]carbamate?
The InChIKey is MQVFJCQAXLHYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O4/c1-4-13-28(17-18-7-9-19(25)10-8-18)20-11-12-21(26-23(29)31-14-5-2)22(16-20)27-24(30)32-15-6-3/h1,7-12,16H,5-6,13-15,17H2,2-3H3,(H,26,29)(H,27,30).
What are the key properties of propyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(propoxycarbonylamino)phenyl]carbamate?
propyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(propoxycarbonylamino)phenyl]carbamate has a molecular weight of 441.50 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(propoxycarbonylamino)phenyl]carbamate is sourced from PubChem (CID 155560988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).