methyl N-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]-N-methylcarbamate

C18H17FN2O3 — CID 60578498

IUPACmethyl N-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1ccc(NC(=O)/C=C/c2cccc(F)c2)cc1
InChIInChI=1S/C18H17FN2O3/c1-21(18(23)24-2)16-9-7-15(8-10-16)20-17(22)11-6-13-4-3-5-14(19)12-13/h3-12H,1-2H3,(H,20,22)/b11-6+
InChIKeyOERSWUGGRLAKLJ-IZZDOVSWSA-N
MW328.34 g/mol
LogP3.68
Rot. Bonds4

About methyl N-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]-N-methylcarbamate

methyl N-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]-N-methylcarbamate (PubChem CID 60578498) has the molecular formula C18H17FN2O3 and a molecular weight of 328.34 g/mol. Its IUPAC name is methyl N-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]-N-methylcarbamate
PubChem CID60578498
Molecular FormulaC18H17FN2O3
Molecular Weight328.34 g/mol
Exact Mass328.12
IUPAC Namemethyl N-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1ccc(NC(=O)/C=C/c2cccc(F)c2)cc1
InChIInChI=1S/C18H17FN2O3/c1-21(18(23)24-2)16-9-7-15(8-10-16)20-17(22)11-6-13-4-3-5-14(19)12-13/h3-12H,1-2H3,(H,20,22)/b11-6+
InChIKeyOERSWUGGRLAKLJ-IZZDOVSWSA-N
XLogP3.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)prop-2-enamide
CID 78776344
3-(3-fluorophenyl)-N-[4-(hydroxymethyl)phenyl]prop-2-enamide
CID 77042676
4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzamide
CID 2677129
(E)-3-(3-fluorophenyl)-N-pyridin-4-ylprop-2-enamide
CID 39471692
(E)-3-(3-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 2678287
(E)-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-3-(3-fluorophenyl)prop-2-enamide
CID 9106601
(E)-N-[4-(diethylsulfamoyl)phenyl]-3-(3-fluorophenyl)prop-2-enamide
CID 7760313
methyl N-methyl-N-[4-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]carbamate
CID 60578500
(E)-3-(3-fluorophenyl)-N-(4-hydroxyphenyl)-N-methylprop-2-enamide
CID 84554353
(Z)-3-(3-fluorophenyl)-N-methoxy-N-methylprop-2-enamide
CID 97305733
(E)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-(3-fluorophenyl)prop-2-enamide
CID 46426355
tert-butyl N-[2-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917054

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]-N-methylcarbamate?
The IUPAC name of methyl N-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]-N-methylcarbamate (CID 60578498) is methyl N-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]-N-methylcarbamate is COC(=O)N(C)c1ccc(NC(=O)/C=C/c2cccc(F)c2)cc1.
What is the InChIKey of methyl N-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]-N-methylcarbamate?
The InChIKey is OERSWUGGRLAKLJ-IZZDOVSWSA-N. The full InChI is InChI=1S/C18H17FN2O3/c1-21(18(23)24-2)16-9-7-15(8-10-16)20-17(22)11-6-13-4-3-5-14(19)12-13/h3-12H,1-2H3,(H,20,22)/b11-6+.
What are the key properties of methyl N-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]-N-methylcarbamate?
methyl N-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]-N-methylcarbamate has a molecular weight of 328.34 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]-N-methylcarbamate is sourced from PubChem (CID 60578498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).